lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): O=C(O)c1ccccn1
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=C(O)c1cc(O)c2ccc(Cl)cc2n1
InChIKey: UAWVRVFHMOSAPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.62, ALogP 2.29, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): CSc1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: GBSLCSDIFSTSOZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.33, ALogP 2.84, HBA 4, HBD 2, PSA 36.42, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 = 35944.3 nM (pChEMBL 4.440000057220459)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 573.69, ALogP 5.95, HBA 3, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): COc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: WURKOHONKFWQNR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 283.35, ALogP 0.51, HBA 6, HBD 2, PSA 79.79, QED 0.82
Compound (SMILES): COc1ccc(SC)c(NCC2=NCCN2)c1
InChIKey: NMTCRDZBJDXVCH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.35, ALogP 1.83, HBA 5, HBD 2, PSA 45.65, QED 0.78
Compound (SMILES): CSc1c(F)cccc1NCC1=NCCN1
InChIKey: QJUBRJKAGWBYDR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase Y181C mutant
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.41, ALogP 4.76, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-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 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: XDUYFOWMTMCCEI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: XKXPMSXRABANAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory binding of [3H]pirenzepine to human Muscarinic acetylcholine receptor M1 in membranes from CHO-K1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.45, ALogP 3.3, HBA 7, HBD 1, PSA 74.24, QED 0.57
Compound (SMILES): CSc1cc(F)ccc1NCC1=NCCN1
InChIKey: XBBHVMXFPPVGMX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1NCC1=NCCN1
InChIKey: DLSVKFMVCHCZLY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: RSDDHGSKLOSQFK-RVDMUPIBSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
InChIKey: JFVJCLYJXOVMSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NC(Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity of compound was determined against N-methyl-D-aspartate glutamate receptor, using radioligand [3H]- CGP-39653
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): NC(Cc1onc(O)c1Br)C(=O)O
InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Effective concentration of compound was determined for electrophysiological properties on Ionotropic glutamate receptor AMPA 2 (GluR2) using rat cortical slice model in Xenopus laevis oocytes
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 251.04, ALogP 0.1, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZNRGSYNQOLEMKF-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against B/Lee/40 sialidases.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.45, ALogP 0.67, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PGKXDIMONUAMFR-AREMUKBSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested in vitro to inhibit the binding of [125I]NKA to its receptor in rat duodenum membrane
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 552.55, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was tested for inhibition against Angiotensin II receptor, type 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): O=C(O)c1ccccn1
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin)
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-7: Summary. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 573.69, ALogP 5.95, HBA 3, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): COc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: WURKOHONKFWQNR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 283.35, ALogP 0.51, HBA 6, HBD 2, PSA 79.79, QED 0.82
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase Y188L mutant
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.41, ALogP 4.76, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-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 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake (pH6.0) in SKPT cells
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: RSDDHGSKLOSQFK-RVDMUPIBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
InChIKey: JFVJCLYJXOVMSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NC(Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity of compound was determined towards cloned Ionotropic glutamate receptor AMPA 1 (GluR1) expressed in Sf 9 insect cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): NC(Cc1onc(O)c1Br)C(=O)O
InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Effective concentration of compound was determined for electrophysiological properties on Ionotropic glutamate receptor AMPA 4 (GluR4) using rat cortical slice model in Xenopus laevis oocytes
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 251.04, ALogP 0.1, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZNRGSYNQOLEMKF-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against B/Beijing/1/87 (N2) sialidases.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 389.45, ALogP 0.67, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PGKXDIMONUAMFR-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Bos taurus
UniProt: P05363
Assay: Binding affinity against bovine Tachykinin receptor 2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 552.55, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was tested in vitro for inhibitory activity against human Angiotensin II receptor in cultured preadipocytes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 573.69, ALogP 5.95, HBA 3, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase L100I/K103N double mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.41, ALogP 4.76, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-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 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-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 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: RSDDHGSKLOSQFK-RVDMUPIBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
InChIKey: JFVJCLYJXOVMSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its affinity (pKi) to inhibit [3H]spiperone binding to the dopamine receptor D2
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NC(Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity of compound was determined towards cloned Ionotropic glutamate receptor AMPA 2 (GluR2) expressed in Sf 9 insect cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): NC(Cc1onc(O)c1Br)C(=O)O
InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at recombinant GluA1 receptor expressed in Xenopus oocytes
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.04, ALogP 0.1, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9867.6 nM (pChEMBL 5.010000228881836)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-1: Cysteine. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 573.69, ALogP 5.95, HBA 3, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase K103N/Y181C double mutant
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.41, ALogP 4.76, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-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 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-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 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
InChIKey: JFVJCLYJXOVMSI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its affinity (pKi) to inhibit [3H]SCH-23390 binding to the dopamine receptor D1
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NC(Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Binding affinity of compound was determined towards cloned Ionotropic glutamate receptor AMPA 3 (GluR3) expressed in Sf 9 insect cells
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): NC(Cc1onc(O)c1Br)C(=O)O
InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at recombinant GluA1 receptor flop isoform expressed in Xenopus oocytes
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.04, ALogP 0.1, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 in rat brain P2 membranes.
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-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 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 573.69, ALogP 5.95, HBA 3, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 7599.9 nM (pChEMBL 5.119999885559082)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV1 subtype B reverse transcriptase M230L mutant by gel-based primer extension assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.41, ALogP 4.76, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-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 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-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 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: RSDDHGSKLOSQFK-RVDMUPIBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
InChIKey: JFVJCLYJXOVMSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NC(Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity of compound was determined towards cloned Ionotropic glutamate receptor AMPA 4 (GluR4) expressed in Sf 9 insect cells
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): NC(Cc1onc(O)c1Br)C(=O)O
InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Agonist activity at recombinant GluA2 receptor flop isoform expressed in Xenopus oocytes
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 251.04, ALogP 0.1, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-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 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-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 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 573.69, ALogP 5.95, HBA 3, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of wild type HIV1 subtype B reverse transcriptase by gel-based primer extension assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 329.41, ALogP 4.76, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-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 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-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 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: RSDDHGSKLOSQFK-RVDMUPIBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
InChIKey: JFVJCLYJXOVMSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-HT2A receptor (unknown origin)
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NC(Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined towards cloned Ionotropic glutamate receptor ionotropic kainate 1 (GluR5) expressed in Sf 9 insect cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77