lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GLUXRABXTHAEQS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.38, ALogP 5.66, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-CTNGQTDRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of purified human 20S proteasome assessed as decrease in AMC hydrolysis using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: LITALOXXZWFTOC-QKBRSHRXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane
Measurement: Ki = 2813 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.43, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: HPZHSYBCGLDRCT-DHIUTWEWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 368.5, ALogP 3.64, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PNKQYVNKYVDKMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 416.49, ALogP 5.37, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cccc2C)cc1
InChIKey: VRGXOXPEPQLCSM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 376.54, ALogP 4.97, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc3ccccc23)cc1
InChIKey: CPHAHFDIIAGWSH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 398.55, ALogP 5.51, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)cc2)cc1
InChIKey: HTVVGBNPROJDLV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.94, ALogP 5.01, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: HHKVOYUYPYZFHJ-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: BBYBEVWKNIHAKF-WHBJEBMZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 664.85, ALogP 1.86, HBA 6, HBD 2, PSA 139.44, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: HUSOEKZRXWYYDV-RSGUCCNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Effective concentration for Dopamine receptor D3 was determined
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.98, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ZIAICQQANCNQNU-JLHYYAGUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine D1 receptor in porcine cerebral cortex membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.52, ALogP 3.57, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: UCVFOYIRJYVIDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.52, ALogP 3.13, HBA 6, HBD 1, PSA 75.02, QED 0.43
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-RXVVDRJESA-N
Target: Alpha-(1,3)-fucosyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22083
Assay: Inhibition of FucT-4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(O)c1
InChIKey: WZCFLOPLJCNJKN-GQCTYLIASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc3ccccc3c1)CC2
InChIKey: LDJTXQYJKDLGCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.5, ALogP 5.16, HBA 3, HBD 0, PSA 17.4, QED 0.45
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1cccc3ccccc13)CC2
InChIKey: IJGKULPBSUOGBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.5, ALogP 5.16, HBA 3, HBD 0, PSA 17.4, QED 0.45
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(N)cc1)CC2
InChIKey: QEOFCXKCKVVHLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.45, ALogP 3.59, HBA 4, HBD 1, PSA 43.42, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: XPKURONBKQLLCO-NNEDNOOKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 780.97, ALogP 1.98, HBA 7, HBD 4, PSA 167.26, QED 0.3
Compound (SMILES): O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested for [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested for [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QHUWIYRYNYUDLJ-CDTCBKJLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2221.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(SC#N)cc2-c2ccc(F)cc2)cc1
InChIKey: YSDXJYVHLQVWIJ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibitory activity porcine pancreatic phospholipase-A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 372.45, ALogP 4.46, HBA 4, HBD 1, PSA 73.72, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1
InChIKey: SMUGAZNLKPFBSB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.49, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O[C@@H](CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: LVXYAFNPMXCRJI-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested for [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membrane
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 329.42, ALogP 2.86, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CLRFYTGANQZOBS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against Cathepsin B
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: ASIBWWHGDICUFM-IVDQXPDGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 808.04, ALogP 3.47, HBA 7, HBD 4, PSA 174.25, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: RWGRPWCYRDDWCZ-IVDQXPDGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 808.04, ALogP 3.47, HBA 7, HBD 4, PSA 174.25, QED 0.23
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: FWBXLUTVLNUHQO-QYVXQROWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 755.92, ALogP 2.09, HBA 7, HBD 5, PSA 192.7, QED 0.24
Compound (SMILES): OC(CN(Cc1cccc(SC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: IPVGULVLTUJMGW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.46, ALogP 7.02, HBA 4, HBD 1, PSA 32.7, QED 0.27
Compound (SMILES): CCCCOc1nsnc1OC1CNC1
InChIKey: HDJWOXFOVDRNKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 6202 nM (pChEMBL 5.210000038146973)
Descriptors: MW 229.3, ALogP 1.07, HBA 6, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CXLUJABNBRGRAX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against cathepsin L
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 357.37, ALogP 2.86, HBA 5, HBD 2, PSA 98.21, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(C)CC2)c2ccccc2)cc1
InChIKey: ZREUYGHIRGMBCR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 362.52, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: HJDHJXKDDONHRM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 6.81, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O[C@H](CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: LVXYAFNPMXCRJI-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested for [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membrane
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 329.42, ALogP 2.86, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested for [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membrane
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): CCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: SNXKDZFMTKWNNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 433.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 313.49, ALogP 3.29, HBA 6, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): CCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: JLXUKRSLRGEIPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 299.47, ALogP 2.9, HBA 6, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): CCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: BFCWFQDCHYZMHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 430.9 nM (pChEMBL 6.369999885559082)
Descriptors: MW 285.44, ALogP 2.51, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CCCCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: NDVIKBDXCVASBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 297.42, ALogP 2.58, HBA 6, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): CCCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: YSEQRLSBTQYPQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.4, ALogP 2.19, HBA 6, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BJKPGURDHQQYOX-QGTLAHJGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2983.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1.O=C(O)C(=O)O
InChIKey: LKHLKPHMIBEXST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Effective concentration for Dopamine receptor D3 was determined
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: XOVPCPRZRHQFBI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 371.4, ALogP 3.17, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): CCCSc1nsnc1OC1CN2CCC1C2
InChIKey: LEVQETFXKSZNCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 271.41, ALogP 2.12, HBA 6, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BPGXUIVWLQTVLZ-OFGSCBOVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 4254.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: VRVIZJNFYYAUKC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.46, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CCc1cnc(CSc2cnc(NC(=O)Cc3cccnc3)s2)o1
InChIKey: NDUNPMAPBHPTHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.46, ALogP 3.56, HBA 7, HBD 1, PSA 80.91, QED 0.65
Compound (SMILES): CCCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: QFNZGJLFACGDSQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 327.52, ALogP 3.68, HBA 6, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CCCCOc1nsnc1OC1CCNC1
InChIKey: VFPXGXOAANCRRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 4867 nM (pChEMBL 5.309999942779541)
Descriptors: MW 243.33, ALogP 1.46, HBA 6, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCC(O)c1ccc(F)cc1)CC2
InChIKey: ARHHDTLXUBIQJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.45, ALogP 4.19, HBA 3, HBD 1, PSA 28.4, QED 0.75
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCC)C21
InChIKey: HVBZENRYJFPJCR-ZDGBYWQASA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was tested for inhibition of cathepsin G with a pre-incubation time of 15 min
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 239.27, ALogP 1.33, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIKey: MJZJYWCQPMNPRM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.69, ALogP 3.03, HBA 7, HBD 2, PSA 98.46, QED 0.57
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C/C=C/CCc1ccccc1)CC2
InChIKey: TZMGYAZWNMOAIK-YCRREMRBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.48, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCCCc1ccccc1)CC2
InChIKey: OEFBIQFHDCQKBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.52, ALogP 5.34, HBA 2, HBD 0, PSA 8.17, QED 0.52
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCCc1ccccc1)CC2
InChIKey: OUNLJCRDYBYRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.49, ALogP 4.95, HBA 2, HBD 0, PSA 8.17, QED 0.58
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: AGLZDATUFHWVOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.43, ALogP 3.91, HBA 5, HBD 0, PSA 60.54, QED 0.38
Compound (SMILES): c1ccc(Cn2c3c(c4ccccc42)CN(CCCOc2ccccc2)CC3)cc1
InChIKey: YOTAKMDVJZTBPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.53, ALogP 5.52, HBA 3, HBD 0, PSA 17.4, QED 0.38
Compound (SMILES): C=CC[C@@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-ZYOSVBKOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for inhibition of thrombin with a pre-incubation time of 15 min
Measurement: IC50 = 44580 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-GNXJLENFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for inhibition of thrombin with a pre-incubation time of 15 min
Measurement: IC50 = 48990 nM (pChEMBL 4.309999942779541)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1
InChIKey: BMHFYKFUMFQHOX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 330.41, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CCn1c2c(c3ccccc31)CN(CCCOc1ccccc1)CC2
InChIKey: SPGBOZVYWAFGMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.46, ALogP 4.49, HBA 3, HBD 0, PSA 17.4, QED 0.62
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccccc1)CC2
InChIKey: UHSYNJWZYRBRKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.44, ALogP 4.01, HBA 3, HBD 0, PSA 17.4, QED 0.66
Compound (SMILES): C=CC[C@H]1C(=O)N(S(=O)(=O)c2cccc3ccccc23)[C@H]2CCN(C(=O)OCc3ccccc3)C12
InChIKey: TVSPRIRMHVAWPW-QRKINALSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for inhibition of thrombin with a pre-incubation time of 15 min.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.58, ALogP 4.34, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): O=C(CCCN1CCc2c([nH]c3ccccc23)C1)c1ccccc1
InChIKey: SJUGUCWHNWWFDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 318.42, ALogP 4.19, HBA 2, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: SMYRLHVRGXBMTQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.34, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: UWXLQEOSAWVEHW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOCc1ccccc1)CC2
InChIKey: HEBDLMZEGPOGHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.46, ALogP 4.14, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCOc1ccc(F)cc1)CC2
InChIKey: FMAIFDDMIAMMJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 324.4, ALogP 3.75, HBA 3, HBD 0, PSA 17.4, QED 0.73
Compound (SMILES): Cn1c2c(c3cccc(Cl)c31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: BERZXAZRUSUWMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.87, ALogP 4.8, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): COc1cccc2c3c(n(C)c12)CCN(CCCOc1ccc(F)cc1)C3
InChIKey: HKDVQRRLOSMVKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.45, ALogP 4.15, HBA 4, HBD 0, PSA 26.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)CCN(CCCOc2ccc(F)cc2)C1
InChIKey: ZIYXMKSJNWAUDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 368.45, ALogP 4.15, HBA 4, HBD 0, PSA 26.63, QED 0.61
Compound (SMILES): Cn1c2c(c3cc(Cl)ccc31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: BCQBDOPTUDKMGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.87, ALogP 4.8, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): c1ccc(OCCCN2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: IXCFIKTWJYDNHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.41, ALogP 4, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCC(C)(C)C1
InChIKey: XBELINVRDYBWOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Oc1nc(-c2ccccc2)nc2ccccc12
InChIKey: VDULOAUXSMYUMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 2863 nM (pChEMBL 5.539999961853027)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCCSc1nsnc1OC1CN2CCCC1C2
InChIKey: XZSKFNOPUAZERB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 285.44, ALogP 2.51, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): O=C1NC(c2ccccc2)Nc2ccccc21
InChIKey: BIVGFFFLVZMILM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 224.26, ALogP 2.54, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): COc1ccc(-c2cn(C)nc2-c2cccc(C)n2)cc1
InChIKey: KWEXRMBBNFWOIY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 279.34, ALogP 3.47, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(F)c2)n1
InChIKey: HVRHZSOILWVHAP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 271.27, ALogP 3.73, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(Cl)cc2)n1
InChIKey: HTVAFUKFRNIMHR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 269.74, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(CCCOc1ccccc1)C2
InChIKey: CCYIBILFEHSIOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.44, ALogP 4.01, HBA 3, HBD 0, PSA 17.4, QED 0.66
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccccc2)n1
InChIKey: CIAZILKRKUMNLQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 235.29, ALogP 3.45, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Fc1ccc(-c2c[nH]nc2-c2ccccn2)cc1
InChIKey: MIBKGMRDJGUXKQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 239.25, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccc(CCCCN2CCc3c(c4ccccc4n3C)C2)cc1
InChIKey: SZILRACVCKXHFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 4.57, HBA 3, HBD 0, PSA 17.4, QED 0.61
Compound (SMILES): CN1C2CCC1CC(=CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: FDHDGKBELYFWPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 333.48, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: NUTSQHHREHYTAX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 306.76, ALogP 4.34, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): C1=CC2CCC1C(c1c[nH]c3ccccc13)C2N1CCCCC1
InChIKey: RBUWJVDSTORLDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.45, ALogP 4.7, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): C1=CC2CCC1C(c1c[nH]c3ccccc13)C2N1CCCC1
InChIKey: QSYOYDXUQCIZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 292.43, ALogP 4.31, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): CN1C2CCC1CC(CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHCSKANEQAAFNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.47, ALogP 4.43, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN1C2CCC1CC(=CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: NNRPWFPWLGYDNQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.45, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): N[C@@H](CCn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: MYEZMCPZYGQLNG-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Inactive
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.15, ALogP -2.07, HBA 6, HBD 3, PSA 131.32, QED 0.51
Compound (SMILES): COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)C(C)(C)C3)cc12
InChIKey: SHXLANFHNUNXHR-ANYOKISRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 42.76 nM (pChEMBL 7.369999885559082)
Descriptors: MW 478.66, ALogP 6.1, HBA 5, HBD 2, PSA 57.72, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(F)cc2)n1
InChIKey: VJPFFCRCUZQGJL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 253.28, ALogP 3.59, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3C
InChIKey: HMBHRMFLDKKSCT-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1C2CCC1CC(=CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: OCVGKOKAQNBCSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.46, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CN1C2CCC1CC(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: USTUNSNQMDWSMK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.47, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1C2CCC1CC(CCNC(c1ccccc1)c1ccccc1)C2
InChIKey: ALPHRFUELPDGHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.51, ALogP 4.63, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN1C2CCC1CC(=CC(=O)NC(c1ccccc1)c1ccccc1)C2
InChIKey: SETREJOKOHORIS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.47, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(N)cccn12
InChIKey: CXVKFNSXWLQAPM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat C6 cell membrane after 90 mins by radioligand binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 384.91, ALogP 4.43, HBA 4, HBD 1, PSA 63.63, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCC(=O)c1ccccc1)CC2
InChIKey: PVSIEIHLLNZYRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.45, ALogP 4.2, HBA 3, HBD 0, PSA 25.24, QED 0.65
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cc(F)ccc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: WEGCLSBGECOYJJ-UEXGIBASSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): c1cc(N2CCNCC2)ccn1
InChIKey: OQZBAQXTXNIPRA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
Measurement: Kd = 141600 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 163.22, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: JHBWYQRKOUBPCA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: AJVKXNXJKJUXAE-LPWJYYESSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P50250
Assay: Inhibitory activity against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 269.24, ALogP -1.42, HBA 8, HBD 4, PSA 130.31, QED 0.47
Compound (SMILES): c1ccc(-c2c[nH]nc2-c2ccccn2)cc1
InChIKey: UHWVHVREMRVAPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCC/C(=N/O)c1ccc(F)cc1)CC2
InChIKey: LHXAVNNSLIYWNP-GFMRDNFCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.45, ALogP 4.33, HBA 4, HBD 1, PSA 40.76, QED 0.42
Compound (SMILES): Clc1ccc(N2CCNCC2)nn1
InChIKey: DXPPQFXYIZTQCV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: compound was evaluated for pKi
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 198.66, ALogP 0.54, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: OZHWKCSDZSJHKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of histamine H3 receptor
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 332.49, ALogP 2.9, HBA 4, HBD 1, PSA 35.94, QED 0.78