lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: GOHPIKDATUAMSC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was tested for the agonist activity against histamine H3 receptor of guinea pig ileum
Measurement: Kd = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 283.3, ALogP 3.2, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ALLCKKBLFVTNDT-CUUBPCRASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional biological activity for Opioid receptor delta 1 was determined in vitro, on mouse vas deferens (MVD).
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 706.8, ALogP -2.5, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-OAHLLOKOSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: DOZGFBDFGIPWCL-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 371.36, ALogP 4.8, HBA 3, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: BXJUXLMPTUNFRY-DNQXCXABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 394.53, ALogP 3.74, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CCNCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: WJZBYEVCVWBYMY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was tested for its agonist activity against M3-acetylcholine receptor of guinea pig ileum.
Measurement: Kd = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 283.3, ALogP 3.25, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): CNCCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: NQRXNALEAZSQLF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was tested for the agonist activity against histamine H3 receptor of guinea pig ileum
Measurement: Kd = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 280.17, ALogP 2.6, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): CCCCCCCCC/C=C/CC1CC(=O)OC1=O
InChIKey: UYCICMIUKYEYEU-ZHACJKMWSA-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 266.38, ALogP 4.16, HBA 3, HBD 0, PSA 43.37, QED 0.26
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: OZRJHGKKLPXGID-QZTJIDSGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 285.43, ALogP 3.27, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)COC(=O)N3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: KJJPRLXHLHFGRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 706.88, ALogP 8.17, HBA 6, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: WOHUDPBPWKPSAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 708.92, ALogP 8.09, HBA 7, HBD 0, PSA 40.95, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: SMKCWLRQAIMCBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 614.76, ALogP 5.48, HBA 8, HBD 0, PSA 71.16, QED 0.15
Compound (SMILES): CCCCCc1ccc(OCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIKey: AILNNKVMFUWMQL-NFBKMPQASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.65, ALogP 3.76, HBA 5, HBD 4, PSA 116.76, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-NJHUKAMJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CN(C)CCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: VLYOQBNASITWKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was tested for the agonist activity against histamine H3 receptor of guinea pig ileum
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 294.2, ALogP 2.94, HBA 2, HBD 1, PSA 31.92, QED 0.94
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: QWSPAZWVAYSFKE-DQIQZUARSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Tissue plasminogen activator generation in plasmin was evaluated by measuring the ability to inhibit Plasminogen activator inhibitor-1 through complex assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 573.67, ALogP 3.84, HBA 6, HBD 4, PSA 141.35, QED 0.18
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIKey: NSPAPURIGJZYJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.69, ALogP 4.45, HBA 7, HBD 0, PSA 54.78, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCCO)n1
InChIKey: TVNZRDDQMBWCDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.97, ALogP 4.76, HBA 8, HBD 4, PSA 112.06, QED 0.31
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
InChIKey: MLKVGBZASWPPOU-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.81, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)c1ccc3ccccc3c1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: WWIMZENQUQRJPI-ZKCYSUMQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against human enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 594.69, ALogP 1.27, HBA 7, HBD 5, PSA 178.15, QED 0.2
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
InChIKey: FUBVWMNBEHXPSU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
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): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCC2CCCO2)n1
InChIKey: QONHZAOUSLDLOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 509.04, ALogP 5.94, HBA 8, HBD 3, PSA 101.06, QED 0.28
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)NCCc1ccccc1)CC(=O)NO
InChIKey: WSGLDBYEABEDRD-YADHBBJMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.58, ALogP 1.5, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCO)CC(=O)NO
InChIKey: URNQLXVLIBILTE-CABCVRRESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.43, ALogP 0.13, HBA 5, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: ANQYNAQJOLRLIT-JKWHCSCVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against human enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 564.71, ALogP 0.64, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2
InChIKey: CELYMPNBUOGKMD-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.45, ALogP 2.98, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
InChIKey: IPOBOOXFSRWSHL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 262.36, ALogP 2.99, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCO)CC(=O)NO
InChIKey: HCELOWJRPJWTPO-CVEARBPZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.46, ALogP 0.52, HBA 5, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1cccs1
InChIKey: IHDDFUGREPFYGD-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 559.11, ALogP 7.22, HBA 5, HBD 1, PSA 76.13, QED 0.22
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CCC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: MBDRVYQWSDVANF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 535.69, ALogP 6.01, HBA 6, HBD 1, PSA 81.7, QED 0.22
Compound (SMILES): CCCNC(=O)CCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: JNFMXXAZBVSNRC-SJORKVTESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.51, ALogP 0.67, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): C1=C(c2ccccc2)CC[C@H](CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro antagonist binding affinity was determined by displacing the [3H]-SCH- in rat striatal Dopamine receptor D1
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: WKRNNVUISXJKDT-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]thymidine uptake by Dopamine receptor D2
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 388.56, ALogP 5.05, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)O)CC(=O)NO
InChIKey: NBDGYUOAVSOSOD-KGLIPLIRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.41, ALogP 0.23, HBA 5, HBD 5, PSA 144.83, QED 0.27
Compound (SMILES): CCOC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
InChIKey: HHGLCIVVJISXCA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.47, ALogP 4.74, HBA 5, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: QIALRBLEEWJACW-INIZCTEOSA-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 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3cccc(Cl)c23)=C1O
InChIKey: RLWGVIKCZFZJLR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.67, ALogP 2.68, HBA 4, HBD 3, PSA 90.39, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1
InChIKey: KJTYQAYFNWYLFE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 292.34, ALogP 3.82, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-BNSUEQOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)c1cccnc1
InChIKey: HTGZMQHTNOCVLZ-AATRIKPKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): N[C@@H](CCB(O)O)C(=O)O
InChIKey: KSYFGBKMRXVJSG-VKHMYHEASA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 146.94
Compound (SMILES): NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in competitive binding assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
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: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): C=CCN(C)C[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: JJNYVWDKXCESON-GGYWPGCISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 3.78, HBA 4, HBD 2, PSA 52.93, QED 0.64
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.39, ALogP 3.15, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIKey: NNJPGOLRFBJNIW-HNNXBMFYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.43, ALogP 2.95, HBA 6, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): COc1cccc(C2Cc3c(ccc(O)c3O)[C@H](CN)O2)c1
InChIKey: GKRQKKOXKDSLTJ-LYKKTTPLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.34, ALogP 2.42, HBA 5, HBD 3, PSA 84.94, QED 0.76
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2o1
InChIKey: RVMGXWBCQGAWBR-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 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RKLMJYJBGYXOFV-PEAQOHSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for inhibition of [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): OCCCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: CUYXSVNDDNBRBL-ZVAWYAOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.44, ALogP 2.63, HBA 5, HBD 4, PSA 81.95, QED 0.47
Compound (SMILES): NC[C@@H]1OC(CCc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KIARRRIAGXQGBT-RUINGEJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 299.37, ALogP 2.67, HBA 4, HBD 3, PSA 75.71, QED 0.76
Compound (SMILES): C#CCN(C)C[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: ORJBNDRHLGFVFW-GGYWPGCISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.44, ALogP 3.23, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: CQTDHZQZXNNVLA-LYKKTTPLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 2.88, HBA 4, HBD 3, PSA 61.72, QED 0.75
Compound (SMILES): NC[C@@H]1OC(C2CCCCCCC2)Cc2c1ccc(O)c2O
InChIKey: NYSMWUFTIPGKQH-DJNXLDHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 305.42, ALogP 3.4, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): O=Cc1coc2c(ccc3ccccc32)c1=O
InChIKey: LUDVGHLENACNLV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 224.22, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): O=Cc1coc2ccc3ccccc3c2c1=O
InChIKey: PSQJJMWXNFHILK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 224.22, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): NC[C@@H]1OC(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-UAKDSABFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): NC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: BOKASTZDGGZFET-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)(C)C1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: OOZQGBSETLAPCT-PXYINDEMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 251.33, ALogP 2.08, HBA 4, HBD 3, PSA 75.71, QED 0.67
Compound (SMILES): NC[C@@H]1OC(c2ccc(I)cc2)Cc2c1ccc(O)c2O
InChIKey: IFTXVACPDRUAPN-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.21, ALogP 3.02, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): NC[C@@H]1OC(Cc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: XVBBSQGJSIEXFQ-INSVYWFGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.34, ALogP 2.28, HBA 4, HBD 3, PSA 75.71, QED 0.76
Compound (SMILES): NC[C@@H]1OC(c2ccc(Br)cc2)Cc2c1ccc(O)c2O
InChIKey: LDLAWZLGWDENOK-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 350.21, ALogP 3.17, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMYOZLZPKMGKTP-ZBBOUCKSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 4112 nM (pChEMBL 5.389999866485596)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): CCCCCCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: HMYHFTUKXYGDQG-MHTVFEQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 279.38, ALogP 3.01, HBA 4, HBD 3, PSA 75.71, QED 0.55
Compound (SMILES): C#CCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: LWUHQVZWIKZZFZ-MYIOLCAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 233.27, ALogP 1.06, HBA 4, HBD 3, PSA 75.71, QED 0.53
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman method
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3COC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: HQJKOUHLKGSJOE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 537.66, ALogP 6.19, HBA 7, HBD 1, PSA 90.93, QED 0.23
Compound (SMILES): CCCCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: MMVLDBWARAYRHY-NCWAPJAISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 251.33, ALogP 2.23, HBA 4, HBD 3, PSA 75.71, QED 0.72
Compound (SMILES): CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: STODEQQYGGTXOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.54, ALogP 4.08, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-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 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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): COc1cc2cc(C(=O)CC(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: UCIMYDLZXBQNQY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.61, ALogP 4.91, HBA 5, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIKey: UEQYRLJGCMWLDP-JYRVWZFOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 289.26, ALogP 2.23, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(N3)[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-FTJRRQOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCCc3ccccc3C2=O)CC1
InChIKey: KBEZSZDCVSAXFP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to dopamine receptor D1 rat striatal membrane
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.5, ALogP 4.95, HBA 3, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-ZBFHGGJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): NC[C@@H]1OC(c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
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): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccccc3C2=O)CC1
InChIKey: CWYWUEUVHLRQJP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to dopamine receptor D1 rat striatal membrane
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 379.48, ALogP 4.56, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-KVTDHHQDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity measured against alpha-L-fucosidase of bovine epididymis by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): NC[C@@H]1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): COc1ccc(CC2Cc3c(ccc(O)c3O)[C@H](CN)O2)cc1
InChIKey: XSPPZAPYKHJYHP-RUINGEJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.29, HBA 5, HBD 3, PSA 84.94, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-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 = 14801.6 nM (pChEMBL 4.829999923706055)
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), Rattus norvegicus
UniProt: P21451
Assay: Affinity against ET B receptor
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): NCC1c2ccccc2Cc2cc(Br)ccc21
InChIKey: LVTUDYZTQRSARZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 288.19, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): NC[C@@H]1OC(C(c2ccccc2)c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: ILWGLMLPVXFDGW-LBAQZLPGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 3.87, HBA 4, HBD 3, PSA 75.71, QED 0.62
Compound (SMILES): NC[C@@H]1OC(COCc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: JAZQRIDSKRIHDH-RUINGEJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 315.37, ALogP 2.26, HBA 5, HBD 3, PSA 84.94, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3ccccc3C2=O)CC1
InChIKey: AVNSTIVMFUJDDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1
InChIKey: OWXLOVODAGXFLI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to dopamine receptor D1 rat striatal membrane
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.44, ALogP 4.3, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(CCCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: ZIKZHUHXWBOXLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 535.76, ALogP 6.72, HBA 5, HBD 1, PSA 63.24, QED 0.2
Compound (SMILES): C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VYOCYWDJTQRZLC-KCDKBNATSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): OCC1NC(CO)[C@@H](O)C(O)C1O
InChIKey: CLVUFWXGNIFGNC-BQHSNLCNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat liver lysosomal by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CCCCCCc1ccc2c(c1)Cc1ccccc1C2CN
InChIKey: WJPJNUGOFZCYAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor
Measurement: Ki = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.45, ALogP 4.8, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): NC[C@@H]1OC(COc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KOHDNXKBNHHXKQ-INSVYWFGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.34, ALogP 2.12, HBA 5, HBD 3, PSA 84.94, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: VXDZXBKCZWAXOW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 507.7, ALogP 5.94, HBA 5, HBD 1, PSA 63.24, QED 0.27
Compound (SMILES): CC(/C=C/c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: UAIYNMRLUHHRMF-AATRIKPKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.33, ALogP 3.79, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): O=S(=O)(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: AIYVFZXYZSCMIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.78, ALogP 5.74, HBA 6, HBD 1, PSA 80.31, QED 0.22
Compound (SMILES): C#CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: OTQGSZPQJUEZOA-ZVAWYAOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 2.88, HBA 4, HBD 3, PSA 61.72, QED 0.45
Compound (SMILES): Oc1ccc2c(c1O)CC(C1CCCCC1)O[C@H]2CNCc1ccccc1
InChIKey: CDEXVBIHAFJWIQ-KEKNWZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.45, HBA 4, HBD 3, PSA 61.72, QED 0.68
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CC(C)(C)C(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: MZITZRIMWCHQRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 563.74, ALogP 6.65, HBA 6, HBD 1, PSA 81.7, QED 0.2
Compound (SMILES): C=CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: NOOMHYKWRAKBNS-ZVAWYAOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 3.44, HBA 4, HBD 3, PSA 61.72, QED 0.44
Compound (SMILES): Oc1ccc2c(c1O)CC(C1CCCCC1)O[C@H]2CNC1CC1
InChIKey: JMLFTEUVKWTNSN-ZVAWYAOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 3.41, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1-c1ccc(OCCCOc2cccc(CSCCc3ccccc3)c2)cc1)NS(=O)(=O)c1cccs1
InChIKey: NNDRPNPOLHKHSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 671.91, ALogP 8.18, HBA 7, HBD 1, PSA 81.7, QED 0.1
Compound (SMILES): NCCCCCC(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: PEMUNVXTVRPTAA-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards Melanocortin 5 receptor, expressed as negative log of the Ki value
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.56, ALogP 6.04, HBA 2, HBD 1, PSA 46.33, QED 0.34
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1
InChIKey: BTEINZDTJWUOFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding ability of compound to human Dopamine receptor D2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.54, ALogP 4.24, HBA 5, HBD 1, PSA 58.28, QED 0.53
Compound (SMILES): NC(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIKey: CTRLABGOLIVAIY-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 252.27, ALogP 2.64, HBA 2, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): NC[C@@H]1OC(c2cccc(O)c2)Cc2c1ccc(O)c2O
InChIKey: SVFKIIFLKICBPG-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.31, ALogP 2.12, HBA 5, HBD 4, PSA 95.94, QED 0.63
Compound (SMILES): NC[C@@H]1OC2(CCCCC2)Cc2c1ccc(O)c2O
InChIKey: MWZPAYJAPPEPRS-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 263.34, ALogP 2.37, HBA 4, HBD 3, PSA 75.71, QED 0.68
Compound (SMILES): O=C(O)CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1
InChIKey: CRXHZADXSYCADC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 376.52, ALogP 5.85, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.53, ALogP 4.16, HBA 5, HBD 2, PSA 112.07, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
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): NC[C@@H]1OC(CC2CCCC2)Cc2c1ccc(O)c2O
InChIKey: LRRXEOSYJLVRAV-MHTVFEQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.74
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CNC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: AXSQIUFBWNPAML-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 536.68, ALogP 5.76, HBA 6, HBD 2, PSA 93.73, QED 0.24
Compound (SMILES): N=C(N)NCCCNC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1
InChIKey: NBHMYLMOACSAPG-SFHVURJKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor, expressed as negative log of the Ki value
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.54, ALogP 0.34, HBA 4, HBD 7, PSA 167.43, QED 0.15