lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-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 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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 1868 nM (pChEMBL 5.730000019073486)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis
Measurement: IC50 = 18960 nM (pChEMBL 4.71999979019165)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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 = 6309.6 nM (pChEMBL 5.199999809265137)
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: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 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: 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 = 22 nM (pChEMBL 7.659999847412109)
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 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 > 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from kappa-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay
Measurement: Ki = 2048 nM (pChEMBL 5.690000057220459)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: 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 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: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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 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 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 > 10000 nM (pChEMBL 5)
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: 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 = 1581.8 nM (pChEMBL 5.800000190734863)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Formation of cAMP on Dopamine receptor D1 in vitro in carp retina
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Agonist 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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-pNA-HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
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: 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 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-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 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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 1853 nM (pChEMBL 5.730000019073486)
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: 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 = 25118.86 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: 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 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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor in human SH-SY5Y cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by immunoassay
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: 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 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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-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 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 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 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: 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 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 = 776 nM (pChEMBL 6.110000133514404)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant human tPA using H-D-Ile-Pro-L-Arg-pNA-2HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 15360 nM (pChEMBL 4.809999942779541)
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: 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 > 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: 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 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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: 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 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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
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: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
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: 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 = 5386.3 nM (pChEMBL 5.269999980926514)
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: Agonist activity at MOP receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: 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 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: 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 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 = 3910 nM (pChEMBL 5.409999847412109)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR 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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using Suc-Ile-Glu(gammaPip)-GlyArg-pNa-HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
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: 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 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human monocytes assessed as reduction in PGE2 production by LC-tandem MIS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: 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 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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 = 9151.7 nM (pChEMBL 5.039999961853027)
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 MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 23852.8 nM (pChEMBL 4.619999885559082)
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: 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 > 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: 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 = 1537.2 nM (pChEMBL 5.809999942779541)
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: 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 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-pNA-HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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: Inhibition of COX1 in A23187-stimulated human platelets assessed as reduction in TXA2 production
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
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: 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 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 = 2511.9 nM (pChEMBL 5.599999904632568)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 39 nM (pChEMBL 7.409999847412109)
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: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
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), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74