lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QQYBSVWWEQVBIX-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mouse Ltk cells
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 341.45, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GOFNEDUSCHPEBQ-RGUAOFKASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(C)c1=O
InChIKey: YGBHMJNRSBKDLF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: NOYHLVPSJIKFBF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 582.57, ALogP 3.4, HBA 10, HBD 1, PSA 146.8, QED 0.24
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: VIXCVSNTFYSXDO-DPNDMPAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at adenosine A3 receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AOXCQJMAPNFAQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 477.52, ALogP 3.1, HBA 8, HBD 3, PSA 131.24, QED 0.32
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: JJIUCKAIOZUHRX-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.31, ALogP -1.17, HBA 8, HBD 1, PSA 115.54, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: BEQXWFPRVYMACF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.57, ALogP 3.49, HBA 8, HBD 1, PSA 103.66, QED 0.28
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O
InChIKey: UGAILPQNQLJXBN-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 386.88, ALogP 3.54, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): Cc1cc(C#N)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIKey: MECOLUCWZLXWNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.49, ALogP 3.34, HBA 7, HBD 0, PSA 73.87, QED 0.48
Compound (SMILES): CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: REHAKLRYABHSQJ-KDOFPFPSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against cloned human Dopamine receptor D1 using [125I]-SCH 23982 as radioligand transfected in HEK cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChIKey: BTXNYTINYBABQR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 504.45, ALogP 5.08, HBA 8, HBD 6, PSA 155.52, QED 0.12
Compound (SMILES): CCCN(CCC)C1COc2cccc(O)c2C1
InChIKey: QPVJRLOTNHJYTL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: AMBPIKSQPHQYTQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D-adrenoceptor expressed in CHO cell membranes measured after 30 mins
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 296.41, ALogP 3.06, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2ccccc2)c1-3
InChIKey: TVYKKVMHDGSECW-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 311.43, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIKey: DAKGDRVNCPHAPY-KDOFPFPSSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2 adrenergic receptor
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)cc2)CC1
InChIKey: PZTFOAIQGVVNAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.39, ALogP 3.63, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: FRVBLOCRPDPORZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.55, ALogP 3.7, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: QTMMGCYGCFXBFI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.41, ALogP 1.84, HBA 7, HBD 2, PSA 119.21, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: NQRKKQKMTGLNOZ-XBWDGYHZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human cloned CA4 by stopped-flow CO2 hydration method
Measurement: Ki = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 338.38, ALogP -0.82, HBA 7, HBD 2, PSA 118.34, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: XJIVMDLRFJXHEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.1, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: VADZOZAUGGYKFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 223.28, ALogP 2.42, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): CCCN(CCCCN1CCCCC1)C1COc2cccc(OC)c2C1
InChIKey: MLJJVRAVVNCLMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.54, ALogP 3.98, HBA 4, HBD 0, PSA 24.94, QED 0.62
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): C[C@H]1O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: RKHFCCCZHCGREZ-CDDJKKQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.34, ALogP -0.79, HBA 8, HBD 1, PSA 115.54, QED 0.72
Compound (SMILES): COc1cccc2c1CC(N1CCCC1)CO2
InChIKey: HDUPNKAXLWKEFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): NC1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1
InChIKey: NEIYCJCCYGTVNA-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: In vitro inhibition of rat liver squalene epoxidase in HepG2 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.69, ALogP 4.88, HBA 5, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CCCCC2)CC1
InChIKey: NDSKONMZWSLWOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.54, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-RHSMWYFYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Tested for effective dose agonist activity against adenylate cyclase in rat striatal membrane
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): c1ccc(CCCNC2CCc3ccccc3C2)cc1
InChIKey: CEMUKLXXZBFFNQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 265.4, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1
InChIKey: TYKXLUMYKFFSJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 288.39, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
InChIKey: LXFHSCDLMBZYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1D receptor of bovine caudate using [3H]5-HT as the radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCCC2
InChIKey: HTWFXPCUFWKXOP-UHFFFAOYSA-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 295.45, ALogP 2.85, HBA 4, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): O=C(NCc1ccccn1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: YKLMGVJEZXDKGA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: O35379
Assay: Effective concentration to inhibit MRP1 in potentiation assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 531.61, ALogP 3.74, HBA 7, HBD 1, PSA 79.18, QED 0.39
Compound (SMILES): CCCN(CCCCN1CCOCC1)C1COc2cccc(OC)c2C1
InChIKey: LUDDDWQEQCANFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.51, ALogP 2.82, HBA 5, HBD 0, PSA 34.17, QED 0.63
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: GGOAQSGCBDRTHT-JAKMQLQISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.35, ALogP -1.89, HBA 10, HBD 1, PSA 149.68, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1
InChIKey: JPGNPKIYCTXJPG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: DVCYUHZQROTSDG-PUHVVEEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.4, ALogP 0.14, HBA 8, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: NPCYZVFLXAHEOX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor expressed in HEK cells in presence of [125]IAB-MECA or [125I]IABA radioligand.
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.48, ALogP 1.36, HBA 10, HBD 1, PSA 145.59, QED 0.45
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): O=C1Nc2cccc3c2[C@]1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: JBQOYPLKTTXLSQ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from 5HT7 receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 386.54, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): COc1cccc2c1CC(N)CC2
InChIKey: RVKOHSCTEHZRRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membranes using [3H]5-HT as radioligand
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CCCN(CCC)C1COc2ccccc2C1
InChIKey: AFJZCPCUPUMAIA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.35, ALogP 3.11, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: USWIYPRHODPZSP-MQZHODQLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist efficacy as effective concentration to stimulate binding of [35S]GTP-gamma-S, by activation of human A3AR receptor
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1
InChIKey: PRZPXKIXNNNNCD-DJICYOIISA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT as radioligand
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.62, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: ODPRNYGWGVRXIG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for affinity towards human Neurokinin NK3 receptor
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 591.58, ALogP 6.93, HBA 4, HBD 1, PSA 61.34, QED 0.25
Compound (SMILES): Cc1cc(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIKey: KFCQYUZRWULLQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.51, ALogP 2.57, HBA 7, HBD 1, PSA 93.17, QED 0.49
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: ATEAASNFYTUARU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 15130 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.31, ALogP 0.92, HBA 6, HBD 2, PSA 97.97, QED 0.8
Compound (SMILES): Cn1c2ccnc(Cl)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: GLTOTRUXBZKBKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.9, ALogP 3.81, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): Nc1nc2[nH]cnc2c(=S)[nH]1
InChIKey: WYWHKKSPHMUBEB-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 167.2, ALogP 0.6, HBA 4, HBD 3, PSA 83.38, QED 0.5
Compound (SMILES): CNc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: AGHKIFOPIORNFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 53810 nM (pChEMBL 4.269999980926514)
Descriptors: MW 437.5, ALogP 3.2, HBA 7, HBD 1, PSA 62.11, QED 0.52
Compound (SMILES): CN(C)c1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: NICIICGVYGSKJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 26410 nM (pChEMBL 4.579999923706055)
Descriptors: MW 451.53, ALogP 3.23, HBA 7, HBD 0, PSA 53.32, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: IIPCWBJMJZVLOK-UZLBHIALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 415.56, ALogP 3.25, HBA 5, HBD 5, PSA 104.45, QED 0.38
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1[N+](=O)[O-]
InChIKey: FJCDFWMUVBMOQJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.46, ALogP 3.67, HBA 7, HBD 1, PSA 100.42, QED 0.34
Compound (SMILES): COc1ccc2c3nc[nH]c(N4CCN(CCc5ccc(F)c(F)c5)CC4)c-3nc2c1[N+](=O)[O-]
InChIKey: WSLYVCYLWXBOKX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 468.46, ALogP 3.62, HBA 7, HBD 1, PSA 100.42, QED 0.34
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCN(CCc4ccc(F)c(F)c4)CC3)ncnc12
InChIKey: YWGVRSZHUVTQKE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 423.47, ALogP 3.76, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)C3(O[C@]1(C)[C@H](O)[C@H]3C)O2
InChIKey: YKAVHPRGGAUFDN-RGPNGSSDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity after treatment with hydrochloric acid solution (pH 2.5)
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 715.92, ALogP 2.99, HBA 13, HBD 3, PSA 154.84, QED 0.33
Compound (SMILES): CC(=O)N[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-OXQOHEQNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H]2C(=O)OC3c4ccccc4C(O)[C@]32O[C@H]1c1ccccc1
InChIKey: SJCQIKMJLOJSKF-PJDIMTDCSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Staphylococcus aureus phenylalanyl-tRNA synthetase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.35, ALogP 5.02, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IVHTVHNCRZDRRG-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 249.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@]3(C)O
InChIKey: UIYKUTOPDMMXAX-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-HT7 assessed as inhibition constant
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@]3(C)O
InChIKey: UIYKUTOPDMMXAX-DNVCBOLYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured on cloned rat 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cn1c2cccnc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: VXFHXZLPYZXJKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 408.46, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): N#Cc1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12
InChIKey: KSLIYXLLGYPJIR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.45, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RYGJKZCQNUAGKW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): Cn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IMOXPKLBVPNSID-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 433.47, ALogP 3.03, HBA 7, HBD 0, PSA 73.87, QED 0.49
Compound (SMILES): Cc1ccc(OCC(O)CNC(C)C)c2c1CCC2
InChIKey: JLECPPBHIADANW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-1 adrenergic receptor in dog heart.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 263.38, ALogP 2.22, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Cn1c2ccnc(Cl)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: PFTRTEKHKPGIAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 20030 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.03, ALogP 3.65, HBA 8, HBD 0, PSA 62.55, QED 0.35
Compound (SMILES): NC(=O)CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O
InChIKey: IBALRBWGSVJPAP-HEHNFIMWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.78, ALogP 3.29, HBA 3, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): NC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: OSTWYWCXYVRVGR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 436.47, ALogP 2.85, HBA 5, HBD 2, PSA 91.14, QED 0.5
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3N
InChIKey: DAKGDRVNCPHAPY-RDTXWAMCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: FOTDWYFVTJDSLW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: WDEYYJCTUQWQCT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 524.53, ALogP 3.7, HBA 9, HBD 0, PSA 106.63, QED 0.2
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 309.34, ALogP 1.64, HBA 5, HBD 1, PSA 99.6, QED 0.67
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(CC2CCCCCCC2)CC1
InChIKey: VSHAXDNWFQCNEL-WOJBJXKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the opioid receptor delta 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]naltrindole radioligand
Measurement: Ki = 6532 nM (pChEMBL 5.179999828338623)
Descriptors: MW 347.55, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1nc(O)c2c(ccc3[nH]c(Nc4c(Cl)cccc4Cl)nc32)c1C
InChIKey: YDEDKRCWCCZXBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70) with 1 uM ATP
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.24, ALogP 5.48, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): Nc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: AUDMYQPWPLNCSU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 408.46, ALogP 3.34, HBA 5, HBD 2, PSA 74.07, QED 0.51
Compound (SMILES): O=C(Nc1ccncc1)c1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12
InChIKey: LOMAQVXHXWZILY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 513.55, ALogP 4.35, HBA 6, HBD 2, PSA 90.04, QED 0.35
Compound (SMILES): Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: GMAXIWRMMJVMOT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 33690 nM (pChEMBL 4.46999979019165)
Descriptors: MW 550.61, ALogP 2.09, HBA 9, HBD 1, PSA 105.64, QED 0.37
Compound (SMILES): Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: NWGCADAPGOPMCR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 408.46, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
InChIKey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.78, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): COCc1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c1c(Cl)nccc1n2C
InChIKey: LVDUAUUVOUUFCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 36820 nM (pChEMBL 4.429999828338623)
Descriptors: MW 486.95, ALogP 3.96, HBA 7, HBD 0, PSA 59.31, QED 0.38
Compound (SMILES): Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-BWZBUEFSSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: VMVGGLFKABPLBA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 549.63, ALogP 2.7, HBA 8, HBD 1, PSA 92.75, QED 0.38
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: GKJZEKSHCJELPL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): CCN1C(=O)N(C2CCN(C3CCC(C(C)C)CC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: RRSKOVHIQMVZSF-SLMMIHQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the opioid receptor delta 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]naltrindole radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.6, ALogP 4.73, HBA 2, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MYTAWDDCNSLHLR-NWOHMYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOP (unknown origin) expressed in SH-SY5Y cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 956.16, ALogP 0.49, HBA 13, HBD 11, PSA 324.13, QED 0.05
Compound (SMILES): Cn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: XYFYDMWBHKXERO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 442.9, ALogP 3.81, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): Cc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: DQRJVPCIGZXELF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.48, ALogP 3.47, HBA 6, HBD 0, PSA 50.08, QED 0.5
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COC(=O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RCMQDUQWTWKKOT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 451.48, ALogP 3.54, HBA 6, HBD 1, PSA 74.35, QED 0.47
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: KGDYDDZERXXGQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 451.48, ALogP 2.26, HBA 7, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)C3
InChIKey: PYONGVUMQJAWOL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-HT7 assessed as inhibition constant
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 247.34, ALogP 3.34, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: PQAAYVKNXWIKER-PKNMDTBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 769.85, ALogP -1.06, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3ccccc23)c1C
InChIKey: ZEOXLCVRBAOHIV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.36, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): CC(C)Oc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: WFSCZQNQFUCKDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.54, ALogP 3.95, HBA 7, HBD 0, PSA 59.31, QED 0.43
Compound (SMILES): Fc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c34)CC2)cc1F
InChIKey: HQAXHHVZNNOKSS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.55, ALogP 4.67, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3O
InChIKey: HIYLSOSERAQOHL-RDTXWAMCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 263.34, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C1CCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: ADXFJIYJEFFOSY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for affinity towards human Neurokinin NK3 receptor
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 591.58, ALogP 6.81, HBA 4, HBD 1, PSA 61.34, QED 0.24
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIKey: UBTRYWQKIWBIDS-OTGCGEFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the opioid receptor delta 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]naltrindole radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.55, ALogP 4, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: COOBTSQINOJVKH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 423.47, ALogP 3.76, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): COc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: GXENRQLSQOSEPS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cn1c2ccnc(N3CCOCC3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: QBYAEFPHWWOQHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 493.56, ALogP 3, HBA 8, HBD 0, PSA 62.55, QED 0.42
Compound (SMILES): Cn1c2ccnc(NCc3ccccn3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: OCIIEYOWWOUETK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 18480 nM (pChEMBL 4.730000019073486)
Descriptors: MW 514.58, ALogP 4.17, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): C[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-BDJLRTHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: FHHKQICOQJWLCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 407.47, ALogP 4.06, HBA 4, HBD 1, PSA 48.05, QED 0.55