lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: XSYGBVSQKPLETJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in rat brain
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of binding of [125I]T3 to human Thyroid hormone receptor beta 1 in CHO-K1 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
InChIKey: IDBPHNDTYPBSNI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro binding activity against opioid receptor mu using [3H]DAGO) as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.53, ALogP 1.38, HBA 8, HBD 0, PSA 85.49, QED 0.61
Compound (SMILES): C/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: XYEOSUOFNKZBKV-GIJQJNRQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.42, ALogP 3.24, HBA 4, HBD 3, PSA 110.4, QED 0.23
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: LGHLGTHRJNIRCA-ZXKDJJQISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.01, ALogP 4.94, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): N#CN/C(N)=N\c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: TXKRKUVUYCOYKP-CAOOACKPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.39, ALogP 2.79, HBA 4, HBD 3, PSA 124.39, QED 0.23
Compound (SMILES): CC(C)C/N=C(\Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)Nc1nn[nH]n1
InChIKey: JAANHRCZVHDEGF-KEBDBYFISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 448.53, ALogP 3.82, HBA 6, HBD 4, PSA 141.07, QED 0.21
Compound (SMILES): CSc1cc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c2c(c1)N(C)CCO2
InChIKey: LGVVEFQWWBTSHP-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.57, ALogP 3.63, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 358.43, ALogP 1.77, HBA 5, HBD 2, PSA 91.67, QED 0.78
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCCC(=O)O)c2cccnc2)c1
InChIKey: DSIPHKLHGKYYCB-LPYMAVHISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.56, ALogP 5.19, HBA 4, HBD 3, PSA 110.4, QED 0.17
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCC(=O)O)c2cccnc2)c1
InChIKey: HGBRWNLDWJPLCR-CIAFOILYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.53, ALogP 4.8, HBA 4, HBD 3, PSA 110.4, QED 0.19
Compound (SMILES): CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
InChIKey: XSVMFMHYUFZWBK-NSHDSACASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 250.34, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCCCNC(=O)Nc1ccccc1Cl
InChIKey: MCGQZPBZSRMELE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor in mouse cortex membrane
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 767.37, ALogP 7.12, HBA 5, HBD 6, PSA 153.45, QED 0.07
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): c1ccc2c(c1)CCNC2c1ccc2ccccc2c1
InChIKey: SHYCQJHQMRTEAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 4.07, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Clc1ccc(C2NCCc3ccccc32)cc1
InChIKey: UIBYAOPNXNPUEU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 243.74, ALogP 3.58, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@H]3CCCN3CCc3ccccc3)cc(Cl)cc21
InChIKey: ZIGNSANQGXWXBU-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.95, ALogP 3.61, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@@H]3CCCN3CCc3ccccc3)cc(Cl)cc21
InChIKey: ZIGNSANQGXWXBU-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.95, ALogP 3.61, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(SC)cc2c1OCCN2C
InChIKey: SZKKGHLUAWSFSZ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 377.55, ALogP 3.23, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at low (~0.1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: BCEHBSKCWLPMDN-MGPLVRAMSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes assessed as efavirenz 8-hydroxylation after 10 mins
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.32, ALogP 2.18, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIKey: MBUVEWMHONZEQD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.91, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): C=CCN1CCc2ccccc2C1c1ccccc1
InChIKey: PSARTERNWYGCNM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 249.36, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): c1ccc(C2NCCc3ccccc32)cc1
InChIKey: PRTRSEDVLBBFJZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 209.29, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(C2NCc3ccccc32)cc1
InChIKey: AKVCHYGHEAZANX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.26, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): NC1(C(=O)O)CC(=CP(=O)(O)O)C1
InChIKey: TUMBRQYLINUHAB-ARJAWSKDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity at Metabotropic glutamate receptor 4 expressed in mammalian cells by GTPgammaS binding assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): CCCC#Cc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: YHHMFQRQKZKOQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 218.26, ALogP 0.94, HBA 5, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cscn1)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: STGKSWSPWGABMM-YNTMFAKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 775.89, ALogP -2.21, HBA 12, HBD 10, PSA 314.13, QED 0.06
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(SC)cc2c1OCCN2C
InChIKey: SZKKGHLUAWSFSZ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.55, ALogP 3.23, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: WIIZWVCIJKGZOK-RKDXNWHRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP34A (unknown origin) using fluorogenic substrate in presence of NADPH generating system by fluoroscence analysis
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 323.13, ALogP 0.91, HBA 5, HBD 3, PSA 112.7, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N)cc1
InChIKey: REQCZEXYDRLIBE-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 235.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@@H]3CCCN3Cc3ccccc3)cc(Cl)cc21
InChIKey: QWVSEPFYQZBQPE-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.92, ALogP 3.56, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChIKey: GOEMGAFJFRBGGG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 2.37, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(C(C)(C)C)cc1
InChIKey: FIUYJLCASFMHJV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 270.38, ALogP 3.17, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(C)cc1
InChIKey: BGGIEUCLTOKUIN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 228.3, ALogP 2.18, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
InChIKey: QBWDUOPHQODKEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 293.17, ALogP 2.63, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): Cc1ccc(C2NCCc3ccccc32)cc1
InChIKey: OMRKUZDQUXNJDA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 223.32, ALogP 3.23, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCN1CCc2ccccc2C1c1ccccc1
InChIKey: KMXYENPKWAYWQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 237.35, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)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: KPKLKHNZIHLGRE-YNTMFAKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 758.83, ALogP -2.94, HBA 11, HBD 11, PSA 329.92, QED 0.06
Compound (SMILES): CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@H]21
InChIKey: ZYFUAZWXNZFQOD-MFKMUULPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to rat alpha4-beta2 nicotinic acetylcholine receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 227.12
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 3382.1 nM (pChEMBL 5.46999979019165)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CSc1cc(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)c2c(c1)N(C)CCO2
InChIKey: LGVVEFQWWBTSHP-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.57, ALogP 3.63, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@H]3CCCN3Cc3ccccc3)cc(Cl)cc21
InChIKey: QWVSEPFYQZBQPE-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.92, ALogP 3.56, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: BKZJUXQQYKNDDO-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.85, ALogP 2.38, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[I-]
InChIKey: SHVVOGYMOKHKHG-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.91, ALogP 5.04, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc2c1OCCN2C
InChIKey: IHHMITAGSZTQGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.54, ALogP 1.16, HBA 6, HBD 2, PSA 104.97, QED 0.7
Compound (SMILES): CCCCN1CCCC1CNC(=O)c1cccc2c1OCCN2C
InChIKey: OHLTTZFTUSNLCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.46, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: OIRVABZCOMKCDZ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.04, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: OIRVABZCOMKCDZ-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.04, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
InChIKey: ZSCDBOWYZJWBIY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of endogenous human CaV2.2 in human SH-SY5Y cells in presence of nifedipine by Calcium 4 dye based calcium influx fluorescence-imaging assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.44, ALogP 4.12, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=N\C2CCCC2)NC(=O)c2ccccc2)c1
InChIKey: SRGNPNSJCLBDOM-WPWMEQJKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.61, ALogP 5.91, HBA 4, HBD 3, PSA 103.68, QED 0.19
Compound (SMILES): CN1CCc2ccccc2C1c1ccccc1
InChIKey: MKANNBGMJZQSFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 223.32, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
InChIKey: VHYCDWMUTMEGQY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR expressed in CHO cell membranes by liquid scintillation counting
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.45, ALogP 2.37, HBA 5, HBD 2, PSA 59.95, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.22, ALogP 4.23, HBA 4, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): Fc1ccc(C2NCCc3ccccc32)cc1
InChIKey: MKPFRVUDEFFJHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 227.28, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1
InChIKey: GLLPUTYLZIKEGF-HAVVHWLPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.34, ALogP 4.12, HBA 4, HBD 1, PSA 71.78, QED 0.43
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O
InChIKey: VYKKDKFTDMVOBU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ability to induce 50% of maximal effect in mouse vas deferens expressing Opioid receptor delta 1
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 439.02, ALogP 5.19, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CN(C)/C(=N/c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NC#N
InChIKey: UEBOELMCZQDCEI-VXLYETTFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 377.45, ALogP 3.39, HBA 4, HBD 2, PSA 101.61, QED 0.25
Compound (SMILES): CC(C)C/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: SWLNUQSMWKYMJE-UFFVCSGVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.5, ALogP 4.26, HBA 4, HBD 3, PSA 110.4, QED 0.19
Compound (SMILES): Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
InChIKey: IEJXVRYNEISIKR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 245.11, ALogP 1.76, HBA 2, HBD 3, PSA 62.44, QED 0.66
Compound (SMILES): N#CN/C(=N/C1CC1)Nc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1
InChIKey: BWTDHTXDACFICU-DENHBWNVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 389.46, ALogP 3.77, HBA 4, HBD 3, PSA 110.4, QED 0.21
Compound (SMILES): COc1cc(COc2cc(Cc3cnc(N)nc3N)ccc2OCc2ccccc2)cc(OC)c1OC
InChIKey: BZOMCHHVNZCETR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 502.57, ALogP 4.42, HBA 9, HBD 2, PSA 123.97, QED 0.31
Compound (SMILES): Cc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: GKTPXBIOBMWSEO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.52, ALogP 4.7, HBA 6, HBD 2, PSA 96.28, QED 0.42
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: OIJXLIIMXHRJJH-KNLIIKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: PYIOFTJOOJKVOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.53, ALogP 3.63, HBA 9, HBD 2, PSA 123.97, QED 0.45
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1Cl
InChIKey: FALVLEJFCVFMDS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 283.16, ALogP 3.18, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): CCOC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: FRGNNZYHLRTEQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in rat brain
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: DPGIUSLRHNCIMZ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.83, ALogP 1.91, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: KNIXJTUVNQWAHS-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.89, ALogP 2.69, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: GQKDSOZCAWADSW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.55, ALogP 4.95, HBA 6, HBD 2, PSA 96.28, QED 0.38
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c(N)n1
InChIKey: KYJSISOHUNITEJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 412.49, ALogP 4.39, HBA 6, HBD 2, PSA 96.28, QED 0.45
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WFNAKBGANONZEQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 449.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: ITNJOKSWZGBZMF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 258.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 468.55, ALogP 4.02, HBA 9, HBD 2, PSA 123.97, QED 0.38
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: UVKZSORBKUEBAZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.39, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: DPGIUSLRHNCIMZ-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.83, ALogP 1.91, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BCRHIOMGOHZPSX-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.62, ALogP 3.29, HBA 5, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2NC1
InChIKey: SUXLVXOMPKZBOV-CXAGYDPISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2.56, HBA 2, HBD 2, PSA 48.13, QED 0.92
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: NPHBQQIDTJVGJZ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.86, ALogP 3.27, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: YZVZOJQCZLMJMC-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.02, ALogP 4.64, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
InChIKey: KOHIRBRYDXPAMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) cells stable expressing hERG measured using IonWorks Barracuda automated patch clamp platform
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.44, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.69
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: NPHBQQIDTJVGJZ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.86, ALogP 3.27, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: OBOHWJBYXZNLJD-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 369.49, ALogP 1.34, HBA 5, HBD 2, PSA 101.73, QED 0.72
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-PJHHCJLFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: RPMGDSWCTGGBNZ-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 407, ALogP 5.22, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: YLIBXJUYQINVGV-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 308.81, ALogP 2.49, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: KNIXJTUVNQWAHS-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.89, ALogP 2.69, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CN1CCN2c3ncccc3Cc3ccccc3C2C1
InChIKey: RONZAEMNMFQXRA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 265.36, ALogP 2.48, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: DDLIGBOFAVUZHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 325.77, ALogP 4.32, HBA 3, HBD 0, PSA 30.18, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: UZYFAUNKCDIOLM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 440.5, ALogP 3.24, HBA 9, HBD 2, PSA 123.97, QED 0.49
Compound (SMILES): COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC
InChIKey: SRRHFFKTDUUDHJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 396.45, ALogP 2.84, HBA 8, HBD 2, PSA 114.74, QED 0.6
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
InChIKey: GUJRSXAPGDDABA-NSHDSACASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.37, ALogP 1.05, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
InChIKey: GGCSSNBKKAUURC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis
Measurement: IC50 = 19360 nM (pChEMBL 4.710000038146973)
Descriptors: MW 386.56, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 2 mins by Ellman's reaction
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C1C2C(C(=O)N1CCCCN1CCN(c3ncccn3)CC1)[C@H]1CC[C@@H]2C1
InChIKey: CEIJFEGBUDEYSX-OQSMONGASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.5, ALogP 1.41, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(O)cc3c2OCCC3)cc1
InChIKey: ZGICPBLSOPGEDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using [3H]- spiperone
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 371.48, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.62
Compound (SMILES): NC12CC3CC(CC(C3)C1)C2
InChIKey: DKNWSYNQZKUICI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): Nc1ccccn1
InChIKey: ICSNLGPSRYBMBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1
InChIKey: LPMRCCNDNGONCD-NTSWFWBYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.16, ALogP -0.38, HBA 3, HBD 4, PSA 106.86, QED 0.49
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: OBOHWJBYXZNLJD-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.49, ALogP 1.34, HBA 5, HBD 2, PSA 101.73, QED 0.72
Compound (SMILES): Oc1nc2ccccc2nc1O
InChIKey: ABJFBJGGLJVMAQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 162.15, ALogP 1.04, HBA 4, HBD 2, PSA 66.24, QED 0.61
Compound (SMILES): CN1C2CCC1C(c1ccccc1)=C(c1ccccc1)C2
InChIKey: MQNDOATZDZDAHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter using 0.2 nM [3H]paroxetine as radioligand
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 275.4, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Br)cc1CO
InChIKey: CHLYWPGOYPDIPF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 352.3, ALogP 4.15, HBA 3, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: KNDXQOBJPNIBGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.51, ALogP 1.74, HBA 11, HBD 3, PSA 143.76, QED 0.28
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+]
InChIKey: XVUJDEGOJDKQDX-UHFFFAOYSA-M
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.62, ALogP 6.59, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): O=C(O)c1cc(O)c2c(I)cc(Cl)cc2n1
InChIKey: YXXRRQFCBIAGLD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 349.51, ALogP 2.9, HBA 3, HBD 2, PSA 70.42, QED 0.78