lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)N1CCC(=O)C=C1CC3.CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3CCC4=CC(=O)CCN4C3=CC[C@]12C
InChIKey: WKDPWJCYKLSYEJ-KAKSCKKLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: TInhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue in experiment 2
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 713.02
Compound (SMILES): CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-AWEZNQCLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-RUZDIDTESA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of StrepTag-tagged human SARM1 TIR (561 to 724 residues) expressed in NRK1-HEK293T cells assessed as reduction in NADase activity by measuring maximal ADPR conversion pre-incubated up to 120 mins before NAD+ addition and further incubated for 60 mins by HPLC analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CS(=O)(=O)O.N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
InChIKey: NAMGRNXMZHEICS-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity against pancreatic kallikrein.
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 373.42, ALogP 2.71, HBA 6, HBD 4, PSA 112.59, QED 0.24
Compound (SMILES): CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: FBHSPRKOSMHSIF-GRMWVWQJSA-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 441.52, ALogP 2.56, HBA 7, HBD 1, PSA 102.26, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2c[nH]c(C3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
InChIKey: CXRYIOWSYCMRBZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-1) subtype
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.54, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1ccccc1OC)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: GOHNNHJUJHBHKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1113.46
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LFCMSUAVRUAWBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 873.16, ALogP 8.22, HBA 10, HBD 3, PSA 160.34, QED 0.05
Compound (SMILES): COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: QWSQGNMNZXFUME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 993.31, ALogP 10.06, HBA 11, HBD 3, PSA 155.58, QED 0.04
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: RIQDBOXTROXGSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 993.31, ALogP 10.06, HBA 11, HBD 3, PSA 155.58, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: IQQJSUNYAIVYLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1375.65
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: NIHFUDWBUGPYLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1124.4
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: DDXKWMJFZQQOPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 873.16, ALogP 8.14, HBA 10, HBD 4, PSA 155.14, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: DGKVKPVCTNHARG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1375.65
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2ccccc21)CC(=O)N1c2ccccc2NC(=O)c2ccccc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: YBISSPSHHZNLJI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1121.44
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LUNNTHPNJWRDSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 871.18, ALogP 9.35, HBA 8, HBD 4, PSA 129.36, QED 0.04
Compound (SMILES): CN1CC2CC1CN2CCOC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: IDWFSQOYDFDPLD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 322.45, ALogP 3.18, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2cccs2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KHFYESUEJDARJY-KSMVGCCESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.62, ALogP 5.99, HBA 4, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: NAAHZCJTIQTYPQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.46, ALogP 3.85, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCCN2C3CCC2CN(CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: SJMOAYCYRJFSDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.63, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FBHYQJYIXIXEOA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 476.61, ALogP 5.85, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2ccco2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: ZKNMMRNUKRDXJG-KSMVGCCESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.56, ALogP 5.53, HBA 4, HBD 0, PSA 28.85, QED 0.42
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2cccnc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FRHKTHQUBSBQOL-VEELZWTKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.58, ALogP 5.33, HBA 4, HBD 0, PSA 28.6, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCCN2CC3CC2CN3CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: ZCXRWGUZVGTKQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.6, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CN1CC2CC1CN2CCOC(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: XMJWJWGBUPVNJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.43, ALogP 3.46, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC2CN3CCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FBKYHGQTRSBVRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 462.58, ALogP 5.46, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(I)cc21.O=C(O)C(=O)O
InChIKey: AVZJOJWZRMWFIR-OZIFAFRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 432.13, ALogP 5.74, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CC1CN(C(=O)OCCC(C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc1OC.O=C(O)C(=O)O
InChIKey: ADQQDYXCCLZLFW-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP7 expressed in baculovirus-infected Sf9 cells by fluorescence plate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 1.05, HBA 6, HBD 1, PSA 98.14, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O[C@@]12Cc3c([nH]c4ccccc34)C3Oc4c(OCCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: XHTSGIGIZIFBQK-GFBUNEGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADL from delta opioid receptor
Measurement: Ki = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 518.66, ALogP 5.49, HBA 4, HBD 2, PSA 57.72, QED 0.35
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: PBIHHFZRICJQBU-WSZWBAFRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 332.37, ALogP -3.1, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(CCCN=C(N)N)B(O)O.O=C(O)C(F)(F)F
InChIKey: OLHCAALSCZGZGY-CEYVOKQTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 460.34
Compound (SMILES): N/C(=N\CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: NNUVMFUUKHHBJO-HLRBRJAUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible Nitric Oxide Synthase
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 456.5, ALogP 0.66, HBA 7, HBD 4, PSA 174.97, QED 0.09
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: PBDAGTFBHOXKCK-JHEYCYPBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible Nitric Oxide Synthase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 380.41, ALogP -0.91, HBA 7, HBD 4, PSA 174.97, QED 0.1
Compound (SMILES): NC(=O)[C@H](CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: KIXRRIXRLKWVMH-WSZWBAFRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Nitric Oxide Synthase Inhibitory activity tested against recombinant murine Inducible nitric oxide synthase (inducible isoform)
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 419.4, ALogP -3.96, HBA 9, HBD 7, PSA 285.31, QED 0.05
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: SMQVWRRTRDGTTF-GEMLJDPKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Nitric Oxide Synthase Inhibitory activity tested against recombinant murine Inducible nitric oxide synthase (inducible isoform)
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.32, ALogP -3.96, HBA 7, HBD 6, PSA 234.85, QED 0.08
Compound (SMILES): Br.Br.CCCCCN1CCC=C(c2csc(N)n2)C1
InChIKey: LYLVTNKXMLIZJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 6396 nM (pChEMBL 5.190000057220459)
Descriptors: MW 251.4, ALogP 3, HBA 4, HBD 1, PSA 42.15, QED 0.82
Compound (SMILES): Br.Oc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: DPYFYEOCGMUBCH-KQKCUOLZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 377.32, ALogP 4.62, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): Br.c1ccc([C@H]2C[C@@H]2CN2CCN(c3cccnc3)CC2)cc1
InChIKey: WMGPSHGFMRHVFF-POCMBTLOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.01, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): Br.COc1c(Cl)cc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1Cl
InChIKey: QIYYNAYNQLAAOO-PHJLCXHGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.34, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): Br.COc1ccc(Cl)cc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: PXYCFZPEGSNDOZ-POCMBTLOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.9, ALogP 4.27, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Br.COc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: ZMSGWVFLKQJFJM-LJLRIERRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.34, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): Br.c1ccc([C@H]2C[C@@H]2CN2CCN(c3ccncc3)CC2)cc1
InChIKey: ZWDCIUUSKLFRMR-POCMBTLOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.01, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): Br.Cc1ccc(N2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c(C)c1
InChIKey: LIGKFDFMSKBNRX-GUTACTQSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.Cc1cc(F)ccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: SNXJFLIFGPYAAR-OVAHNPOGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.44, ALogP 4.06, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Br.Cc1cc(Cl)ccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: VHMDKENUJXYVOT-OVAHNPOGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 340.9, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Br.COc1cc(Cl)ccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: URRVMKXHDWKBEE-POCMBTLOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.9, ALogP 4.27, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1Cl
InChIKey: KRANNRZTMJAVTL-PHJLCXHGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.Clc1cccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c1Cl
InChIKey: JKDQVTSHROAQAW-GBNZRNLASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.Br.COc1cc(F)ccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: JXLSBRSHDFMHQD-WGMYLSDTSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.44, ALogP 3.76, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): Br.Clc1ccccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: LDLFHNOACANWOE-JAXOOIEVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.87, ALogP 4.27, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.COc1ccccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: TXWPUMRKOZKZRM-STYNFMPRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.45, ALogP 3.62, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Br.COc1cccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: BTQOISWPPCAEIJ-IUFJOMBNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 322.45, ALogP 3.62, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Br.Fc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: XLUULIBITLCWHW-PHJLCXHGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.86, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: OECULZZRQLCELC-OGPPPPIKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.87, ALogP 4.27, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.Clc1cccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: WGRQCPVWIDQTGB-OGPPPPIKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 326.87, ALogP 4.27, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.Fc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: XVFIKMCSOCQDIE-KYSFMIDTSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 344.86, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Br.Fc1ccc([C@H]2C[C@@H]2CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: JRRPYNHQCJGSOA-KYSFMIDTSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.86, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Br.COc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: LBCLKVJOCLBXJO-IUFJOMBNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 322.45, ALogP 3.62, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Br.Clc1cc(Cl)cc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: PNLRRQUQJNPMGV-KYSFMIDTSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.CN1C2CCC1CN(CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: MHZVACMRVXGITD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 336.48, ALogP 3.57, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Br.CN1CCc2ccccc2Cc2cc(O)c(O)cc2CC1
InChIKey: HOFHGEGAPFFFFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 283.37, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccccc1Cl
InChIKey: JTMWNVXUSABXKK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 278.74, ALogP 3.17, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccc(Cl)c1
InChIKey: YUMYIGSQVGVDCN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 278.74, ALogP 3.17, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccc(Cl)cc1
InChIKey: AGOFZVVLZCXEMV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 278.74, ALogP 3.17, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cc(Cl)cc(Cl)c1
InChIKey: AVVMAVXNDCLKCJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.18, ALogP 3.82, HBA 4, HBD 2, PSA 58.29, QED 0.88
Compound (SMILES): Br.O=[N+]([O-])c1cccc(-c2c(O)noc2C2CCNCC2)c1
InChIKey: KLXKRGSIKWLFNR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 289.29, ALogP 2.42, HBA 6, HBD 2, PSA 101.43, QED 0.66
Compound (SMILES): Br.Br.Nc1cccc(-c2c(O)noc2C2CCNCC2)c1
InChIKey: JXLYKQKKAIKPFM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 259.31, ALogP 2.1, HBA 5, HBD 3, PSA 84.31, QED 0.72
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccnc1
InChIKey: VIVZUWQBMSYKIQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 245.28, ALogP 1.91, HBA 5, HBD 2, PSA 71.18, QED 0.85
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccsc1
InChIKey: QEGIUCYBVQZCER-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 250.32, ALogP 2.58, HBA 5, HBD 2, PSA 58.29, QED 0.86
Compound (SMILES): Br.CC(C)(C)c1ccc(-c2c(O)noc2C2CCNCC2)cc1
InChIKey: FHTFJIQAXYKRAW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 300.4, ALogP 3.81, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccc(-c2ccccc2)cc1
InChIKey: OWFAKQDSLZIGOC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: QNAOIBGNRNADDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.39, ALogP 4.31, HBA 5, HBD 2, PSA 67.52, QED 0.74
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1csc(-c2ccccc2)c1
InChIKey: AZMIRXUIRIGICV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 326.42, ALogP 4.24, HBA 5, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.Br.N=C(NCc1ccccc1Cl)SCCCc1c[nH]cn1
InChIKey: BVICGHSMKXCYEE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): Br.Br.COc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
InChIKey: XULRRBYBAIMXPI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 304.42, ALogP 2.81, HBA 4, HBD 3, PSA 73.79, QED 0.42
Compound (SMILES): Br.Br.Cc1ccc(CCNC(=N)SCCCc2c[nH]cn2)cc1
InChIKey: WDPPYBNVQJLJIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 302.45, ALogP 3.15, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): Br.Br.N=C(NCc1ccc(I)cc1)SCCCc1c[nH]cn1
InChIKey: GIPMNWZPBGOPEQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 400.29, ALogP 3.4, HBA 3, HBD 3, PSA 64.56, QED 0.3
Compound (SMILES): Br.Br.N=C(NCCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: RTGJDQIPUUGUDY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 322.86, ALogP 3.5, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): Br.Br.N=C(NCCC(c1ccccc1)c1ccccc1)SCCCc1c[nH]cn1
InChIKey: BNHUEQYRQBEDDK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.55, ALogP 4.82, HBA 3, HBD 3, PSA 64.56, QED 0.28
Compound (SMILES): Br.Br.N=C(NCc1ccccc1)SCCCc1c[nH]cn1
InChIKey: KOMQNGMOYJEHAD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 274.39, ALogP 2.8, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): Br.Br.COc1ccc(CCNC(=N)SCCCc2c[nH]cn2)cc1
InChIKey: OLSYHXUHRDKJAJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.45, ALogP 2.85, HBA 4, HBD 3, PSA 73.79, QED 0.4
Compound (SMILES): Br.Br.N=C(NCc1cccc(Cl)c1)SCCCc1c[nH]cn1
InChIKey: FQYCPMJRUGZIMJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): Br.Br.N=C(NCc1ccc(F)cc1)SCCCc1c[nH]cn1
InChIKey: TVBONMOGNKFZQC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.38, ALogP 2.94, HBA 3, HBD 3, PSA 64.56, QED 0.44
Compound (SMILES): Br.Br.Cc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
InChIKey: CGADIMGDNBACAQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 288.42, ALogP 3.11, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): Br.Br.N=C(NCCc1ccccc1)SCCCc1c[nH]cn1
InChIKey: JGDCHNPMXKWZJF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 288.42, ALogP 2.84, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): Br.Br.N=C(NCCCc1ccccc1)SCCCc1c[nH]cn1
InChIKey: FDXFSPYYVIFKIC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.45, ALogP 3.23, HBA 3, HBD 3, PSA 64.56, QED 0.4
Compound (SMILES): Br.Br.N=C(NCc1ccc(Cl)c(Cl)c1)SCCCc1c[nH]cn1
InChIKey: RZRRLPLELFBMKS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 343.28, ALogP 4.11, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): Br.On1ncc(C2CCNCC2)c1-c1ccccc1
InChIKey: JTCHNWDBLCELGZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 243.31, ALogP 2.25, HBA 4, HBD 2, PSA 50.08, QED 0.8
Compound (SMILES): Br.Cc1nn(O)cc1C1CCNCC1
InChIKey: WNEXWESHBVIFBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 181.24, ALogP 0.9, HBA 4, HBD 2, PSA 50.08, QED 0.63
Compound (SMILES): Br.On1cc(C2CCNCC2)c(-c2ccccc2)n1
InChIKey: NBBVQDBPDTYLPU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 243.31, ALogP 2.25, HBA 4, HBD 2, PSA 50.08, QED 0.8
Compound (SMILES): Br.Cc1ccc(-c2nn(O)cc2C2CCNCC2)cc1
InChIKey: FLRVTJMQXHGWDR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Br.On1cc(C2CCNCC2)c(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: DHXNOWKNPYIRAC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Br.On1cc(C2CCNCC2)c(Cc2ccc3ccccc3c2)n1
InChIKey: QIDCKOVEAIESPJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 307.4, ALogP 3.33, HBA 4, HBD 2, PSA 50.08, QED 0.73
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[Br-].[Br-]
InChIKey: XWGBVWQVAZNSJR-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 453.94 nM (pChEMBL 6.340000152587891)
Descriptors: MW 572.79, ALogP 6.83, HBA 2, HBD 0, PSA 18.46, QED 0.19
Compound (SMILES): CCCN(CCC)C1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: WOIHACHAZHAFRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): CCCN(CCC)C1Cc2cccc3nc(C)n(c23)C1.Cl.Cl
InChIKey: OGXNBBULKYITMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 4493 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.41, ALogP 3.39, HBA 3, HBD 0, PSA 21.06, QED 0.83
Compound (SMILES): Cl.NC1Cc2cccc3nc(O)n(c23)C1
InChIKey: OEUUMGGDPSRRKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 189.22, ALogP 0.63, HBA 4, HBD 2, PSA 64.07, QED 0.64
Compound (SMILES): C=CCNC1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: LGSFRIPRRBZYSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 229.28, ALogP 1.44, HBA 4, HBD 2, PSA 50.08, QED 0.78
Compound (SMILES): CN(C)C1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: BXKUFTKJISCDEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 217.27, ALogP 1.23, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): Cl.Oc1nc2cccc3c2n1CC(NCC1CC1)C3
InChIKey: GBXBVPRPBHHPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 243.31, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.86
Compound (SMILES): CCCNC1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: NFIZFYLBFFIDLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): CCCN(CCC)C1Cc2cccc3[nH]c(=O)c(=O)n(c23)C1.Cl
InChIKey: UEHGFOQFOPGJKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 301.39, ALogP 1.74, HBA 4, HBD 1, PSA 58.1, QED 0.86
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(CC(=O)N3)C1.Cl
InChIKey: BHWYQYMBWCCZKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.41, ALogP 2.49, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)OC3.Cl
InChIKey: WDOATQQCPXEHIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 288.39, ALogP 3.19, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cl.O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3
InChIKey: BROITKXZARYVJV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 by displacing the radioligand [3H]naltrindole from guinea pig brain membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.43, ALogP 3.5, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cl.O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CCCO1)CC3
InChIKey: OSFPCPAATVXBBD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 by displacing the radioligand [3H]naltrindole from guinea pig brain membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 341.45, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3C)[C@H]1O5)C(=O)O.Cl
InChIKey: YEMGWUWVHFMPRI-LFESUDCPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig brain membranes using 1 nM of (-)-[3H]ethylketazocine as radioligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 619.72, ALogP 2.06, HBA 8, HBD 6, PSA 172.82, QED 0.23
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2/C(=N\NC(N)=O)CC[C@@]3(O)C1C5.Cl
InChIKey: QIYGMMZVSGQNFS-XVSNUZMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig brain membranes using 1 nM of (-)-[3H]ethylketazocine as radioligand
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 358.4, ALogP 0.2, HBA 6, HBD 4, PSA 120.41, QED 0.53
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5)C(=O)O.Cl
InChIKey: HTCKLYYCORSVSX-ADWXUYGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig brain membranes using 1 nM of (-)-[3H]ethylketazocine as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 659.78, ALogP 2.84, HBA 8, HBD 6, PSA 172.82, QED 0.2