lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity was determined by measuring the ability to displace [125I]SCH-23982 from Dopamine receptor D1 in rat caudate (in vitro)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-PJNXIOHISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): NC(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIKey: CTRLABGOLIVAIY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 2.64, HBA 2, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 3603.5 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.48, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1ccc2cc(CCC(C)=O)ccc2c1
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.29, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: OFPXSFXSNFPTHF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.32, ALogP 4.03, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(C)C1
InChIKey: JLICHNCFTLFZJN-UHFFFAOYSA-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 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Oc1c(I)cc(I)c2cccnc12
InChIKey: UXZFQZANDVDGMM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.95, ALogP 3.15, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: MAEIEVLCKWDQJH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.42, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.62
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
InChIKey: ZJJXGWJIGJFDTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.55, ALogP 2.08, HBA 6, HBD 3, PSA 130.15, QED 0.6
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
InChIKey: SAPNXPWPAUFAJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 418.97, ALogP 5.78, HBA 3, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZEXLJFNSKAHNFH-SYKYGTKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
InChIKey: MLKVGBZASWPPOU-RMKNXTFCSA-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  7510 nM (pChEMBL 5.124000072479248)
Descriptors: MW 337.81, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
InChIKey: FUBVWMNBEHXPSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 4.11, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
InChIKey: IPOBOOXFSRWSHL-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 262.36, ALogP 2.99, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: QIALRBLEEWJACW-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q690N0
Assay: DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020)
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.39, ALogP 3.15, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2o1
InChIKey: RVMGXWBCQGAWBR-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 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 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 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Formation of cAMP on Dopamine receptor D1 in vitro in carp retina
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-PJNXIOHISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): NC(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIKey: CTRLABGOLIVAIY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 2.64, HBA 2, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1ccc2cc(CCC(C)=O)ccc2c1
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.29, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: OFPXSFXSNFPTHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.32, ALogP 4.03, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(C)C1
InChIKey: JLICHNCFTLFZJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Oc1c(I)cc(I)c2cccnc12
InChIKey: UXZFQZANDVDGMM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.95, ALogP 3.15, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: MAEIEVLCKWDQJH-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55011
Assay: Inhibition of NKCC1 in human HT-29 cells assessed as inhibition of rubidium uptake incubated for 20 min by atomic absorption spectroscopy
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 364.42, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.62
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
InChIKey: ZJJXGWJIGJFDTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 2.08, HBA 6, HBD 3, PSA 130.15, QED 0.6
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
InChIKey: SAPNXPWPAUFAJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 418.97, ALogP 5.78, HBA 3, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZEXLJFNSKAHNFH-SYKYGTKKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 4169 nM (pChEMBL 5.380000114440918)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
InChIKey: FUBVWMNBEHXPSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 4.11, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
InChIKey: IPOBOOXFSRWSHL-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 262.36, ALogP 2.99, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: QIALRBLEEWJACW-INIZCTEOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, ERK1 enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 3157 nM (pChEMBL 5.5)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.39, ALogP 3.15, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2o1
InChIKey: RVMGXWBCQGAWBR-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 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined by measuring the ability to displace [125I]N-(p-aminophenethyl)-spiroperidol from Dopamine receptor D2 in rat caudate (in vitro)
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): NC(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIKey: CTRLABGOLIVAIY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.64, HBA 2, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.48, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1ccc2cc(CCC(C)=O)ccc2c1
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 228.29, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: OFPXSFXSNFPTHF-UHFFFAOYSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.32, ALogP 4.03, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(C)C1
InChIKey: JLICHNCFTLFZJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Oc1c(I)cc(I)c2cccnc12
InChIKey: UXZFQZANDVDGMM-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.95, ALogP 3.15, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: MAEIEVLCKWDQJH-UHFFFAOYSA-N
Target: Aquaporin-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47863
Assay: Inhibition of rat AQP4 water channel expressed in Xenopus laevis oocytes assessed as inhibition of AQP1-mediated osmotic swelling incubated for 1 to 2 hrs by videomicroscopy analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.42, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.62
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
InChIKey: ZJJXGWJIGJFDTL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 2.08, HBA 6, HBD 3, PSA 130.15, QED 0.6
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
InChIKey: SAPNXPWPAUFAJU-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 418.97, ALogP 5.78, HBA 3, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZEXLJFNSKAHNFH-SYKYGTKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
InChIKey: MLKVGBZASWPPOU-RMKNXTFCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.81, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
InChIKey: FUBVWMNBEHXPSU-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 427.53, ALogP 4.11, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
InChIKey: IPOBOOXFSRWSHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 262.36, ALogP 2.99, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: QIALRBLEEWJACW-INIZCTEOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 3.15, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2o1
InChIKey: RVMGXWBCQGAWBR-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 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from recombinant human 5-HT7 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Formation of cAMP on Dopamine receptor D2 in vitro in rat intermediate lobe
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): NC(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIKey: CTRLABGOLIVAIY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 252.27, ALogP 2.64, HBA 2, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.48, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1ccc2cc(CCC(C)=O)ccc2c1
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.29, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: OFPXSFXSNFPTHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 293.32, ALogP 4.03, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(C)C1
InChIKey: JLICHNCFTLFZJN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Oc1c(I)cc(I)c2cccnc12
InChIKey: UXZFQZANDVDGMM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.95, ALogP 3.15, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: MAEIEVLCKWDQJH-UHFFFAOYSA-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 364.42, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.62
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
InChIKey: ZJJXGWJIGJFDTL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 2.08, HBA 6, HBD 3, PSA 130.15, QED 0.6
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
InChIKey: SAPNXPWPAUFAJU-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.97, ALogP 5.78, HBA 3, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZEXLJFNSKAHNFH-SYKYGTKKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay
Measurement: Ki = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
InChIKey: MLKVGBZASWPPOU-RMKNXTFCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.81, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
InChIKey: FUBVWMNBEHXPSU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 4.11, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
InChIKey: IPOBOOXFSRWSHL-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 262.36, ALogP 2.99, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: QIALRBLEEWJACW-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.39, ALogP 3.15, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2o1
InChIKey: RVMGXWBCQGAWBR-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 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2437.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity was determined by measuring the ability to displace [125I]SCH-23982 from Dopamine receptor D1 in rat caudate (in vitro)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.48, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.84