lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.c1ccc(Cc2nc3ccccc3n2CC2=NCCN2)cc1
InChIKey: GQTIKOBHHVASKZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 290.37, ALogP 2.63, HBA 4, HBD 1, PSA 42.21, QED 0.8
Compound (SMILES): Cc1cccc2nn(CC3=NCCN3)nc12.Cl.Cl
InChIKey: OWQMTTQLTLQQFK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 215.26, ALogP 0.74, HBA 5, HBD 1, PSA 55.1, QED 0.8
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl.Cl
InChIKey: OKCXWJYVJDMPCV-XSFYTGLUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by Lineweaver-Burk plot analysis at pH 5.2
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.43, ALogP -0.52, HBA 6, HBD 6, PSA 118.97, QED 0.32
Compound (SMILES): Cl.Cl.c1ccc2c(c1)ncn2CC1=NCCN1
InChIKey: XRUNDRGPHNXKAR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 200.25, ALogP 1.04, HBA 4, HBD 1, PSA 42.21, QED 0.79
Compound (SMILES): CCSC(=N)Nc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.Cl.Cl
InChIKey: IXQQWIWKAKTCRW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 314.46, ALogP 3.59, HBA 3, HBD 2, PSA 57.41, QED 0.67
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: ATQFEISZXNXEOD-ZWAFISQMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl.Cl
InChIKey: RWMOTCMOVKJSKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 641.73, ALogP 11.22, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl.Cl
InChIKey: FZPYIXUCKJQBQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 655.76, ALogP 11.61, HBA 4, HBD 2, PSA 49.84, QED 0.11
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCC2CCCN2C)cc1.Cl.Cl
InChIKey: QHIWQRQMKAGEQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 487.67, ALogP 6.01, HBA 6, HBD 2, PSA 66.17, QED 0.22
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)s2)cc1
InChIKey: JZIPXDRBHKXSPW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis
Measurement: Ki = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.42, ALogP 3.65, HBA 3, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): CCCCc1sc(Nc2ccc(OCCCN(CC)CC)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.Cl.Cl.Cl
InChIKey: BIVVQGXRMQEXSV-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 564.2, ALogP 9.45, HBA 6, HBD 1, PSA 46.62, QED 0.15
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCCNCCO)c1cccs1
InChIKey: KZHUISBHAYFZCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.51, ALogP 2.91, HBA 5, HBD 4, PSA 71.38, QED 0.33
Compound (SMILES): Cl.Cl.c1ccc2c3c([nH]c2c1)[C@H]1[C@H]2CC[C@H]([C@@H]4CCCN[C@@H]42)N1CC3
InChIKey: AJFJKGLXKPEJMU-WJSUCZTPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 307.44, ALogP 3.23, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): CN1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: UJMGPBQWDFAHED-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 340.5, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1.Cl.Cl
InChIKey: MYHDHWIFHSRACM-LYHVUQJVSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 527.67, ALogP 0.82, HBA 7, HBD 3, PSA 112.24, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H](O)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
InChIKey: JOFISTNNSLTNIK-ILVOLHLLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 577.67, ALogP 1.19, HBA 7, HBD 4, PSA 123.24, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)c1ccccc1.Cl.Cl
InChIKey: UTASVIXTKUNXGV-ZHMDOOKASA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 519.65, ALogP 1.77, HBA 6, HBD 3, PSA 103.01, QED 0.52
Compound (SMILES): Cl.Cl.O=C(C[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: CUTWWQXZKYKZEW-XWBIGBEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): CN1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl.Cl
InChIKey: NURJGGIZBHBJJF-XWBIGBEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 501.63, ALogP 3.04, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): Brc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: NTRWACVOHRBGSG-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.29, ALogP 4.44, HBA 3, HBD 0, PSA 21.06, QED 0.68
Compound (SMILES): Cc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: KMELVWFYMZCNER-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.42, ALogP 3.99, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.N#Cc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: PNKWWEGPNJVDEY-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.41, ALogP 3.55, HBA 4, HBD 0, PSA 44.85, QED 0.74
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: WSXPCFIUSVKOQL-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 3.59, HBA 5, HBD 0, PSA 64.2, QED 0.53
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1cccc(Cl)c1Cn1c(CN2CCCC2)nc2ccccc21
InChIKey: FMTXRIIBEIIPPU-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.c1ccc(CCn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: IIAYAAPDVNINMQ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.42, ALogP 3.87, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cl.Cl.c1ccc2cc(Cn3c(CN4CCCC4)nc4ccccc43)ccc2c1
InChIKey: HUXOLMQNLDQWTJ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.46, ALogP 4.83, HBA 3, HBD 0, PSA 21.06, QED 0.53
Compound (SMILES): CN(C)[C@@H]1CCN(CCN[C@H]2C[C@@H]2c2ccccc2)C1.Cl.Cl
InChIKey: YFNZKUOJMZRQHQ-HREQYLLUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.42, ALogP 1.77, HBA 3, HBD 1, PSA 18.51, QED 0.85
Compound (SMILES): Cl.Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: CKHVRRGUXAPUSO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.Nc1ccc2cc(CCNCCc3cccc(F)c3)ccc2n1
InChIKey: NIKLVNOYCGEDBO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): Cl.Cl.Cl.N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: XCOWNFKJUOKQDV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.92, ALogP 5.17, HBA 3, HBD 3, PSA 47.91, QED 0.31
Compound (SMILES): Cc1c(O)c(C)c2sc(N)nc2c1Cc1cccnc1.Cl.Cl
InChIKey: RMSZAURNXRPMQG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 285.37, ALogP 3.19, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: SRZUREDMMQZJSR-GPZOHOMCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 676.6, ALogP 5.42, HBA 7, HBD 2, PSA 113.1, QED 0.22
Compound (SMILES): Cl.Cl.N#CC(c1ccncc1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZBXITHNUBAYXFK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 410.52, ALogP 4.01, HBA 4, HBD 0, PSA 60.23, QED 0.62
Compound (SMILES): Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: SLFBHJZSKXPYCM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.52, ALogP 0.83, HBA 8, HBD 6, PSA 181.06, QED 0.14
Compound (SMILES): Cl.Cl.N#CC(c1cccnc1)N1CCC(OC(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: APBODRXKTJLXFB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 425.53, ALogP 4.88, HBA 5, HBD 0, PSA 66.22, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(-n5cccn5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: GFALMCSFOIFEPF-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 657.56, ALogP 5.77, HBA 7, HBD 2, PSA 118.45, QED 0.18
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: NADJWHDMTJQFRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 1, PSA 68.06, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIKey: DQLNBOWPEITASP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 527.71, ALogP 6.09, HBA 6, HBD 1, PSA 63.69, QED 0.34
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: DQYBSXKWNFHFDW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 430.42, ALogP 2.7, HBA 8, HBD 4, PSA 204.48, QED 0.13
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: DGMYFHPQQKVKID-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.45, ALogP 3.27, HBA 4, HBD 4, PSA 118.2, QED 0.28
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: YELZMCGXJMUQHM-HYEHIYQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.96, ALogP 4.05, HBA 5, HBD 5, PSA 128.81, QED 0.29
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCN)c2c1.Cl.Cl.Cl
InChIKey: DHDIPKRNVPFGCY-DLEJXUKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.9, ALogP 4.91, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCCCO)CC2)c1.Cl.Cl
InChIKey: ILUIIAFULYOAMP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.79, ALogP 6.65, HBA 6, HBD 4, PSA 109.08, QED 0.14
Compound (SMILES): Cl.Cl.NCC(O)CON
InChIKey: AYBVSMLMXOSFSL-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibition of rat liver ornithine decarboxylase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 106.12, ALogP -1.8, HBA 4, HBD 3, PSA 81.5, QED 0.37
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl.Cl
InChIKey: GALZHFMLEOXHOW-ULPJBCFESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: OEBWBMLYPIPUKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.67, ALogP 6.91, HBA 5, HBD 3, PSA 70.07, QED 0.19
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)nc1)CC2.Cl.Cl
InChIKey: BZORTMLNSYIMGW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 518.7, ALogP 5.31, HBA 5, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): Cl.Cl.N#Cc1c(-c2cccc(CN3CCCNCC3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: IQTKWUGTYDPYIE-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.56, ALogP 4.77, HBA 7, HBD 3, PSA 114.42, QED 0.34
Compound (SMILES): Cl.Cl.O=C(O)CN[C@@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CWOMCLVWSXLYKC-LZRGLGAVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): CCCc1nc(C)c(C(=O)O)c(-c2ccc(C)cc2)c1CN.Cl.Cl
InChIKey: FOZLHJBLKSLQRP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 298.39, ALogP 3.47, HBA 3, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
InChIKey: GWRKOEVYPVTJGN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.44, ALogP 4.11, HBA 3, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): Cc1ccc(-c2c(CC(=O)Nc3cccc(C(=O)O)c3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: KESGMWGTSXMTDO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.56, ALogP 4.9, HBA 4, HBD 3, PSA 105.31, QED 0.46
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIKey: ONDJBMOUPNPLER-MQWQBNKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.58, ALogP 3.73, HBA 5, HBD 1, PSA 85.52, QED 0.67
Compound (SMILES): COC(=O)CNC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIKey: OHYUGNBDJYVLCN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 397.52, ALogP 2.85, HBA 5, HBD 2, PSA 94.31, QED 0.67
Compound (SMILES): Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: XTZGZLVGMPTHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.94, ALogP 3.81, HBA 6, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cnc3c(cnc4ccccc43)c2=O)CC1.Cl.Cl
InChIKey: UCRMXHCEMCXHFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.55, ALogP 3.56, HBA 7, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)ncc1c(=O)n(CCCN3CCN(c4ccccc4)CC3)cnc12.Cl.Cl
InChIKey: UTOJGFYZLHVHEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.53, ALogP 3.47, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cnc3c(cnc4ccc(C)cc43)c2=O)CC1.Cl.Cl
InChIKey: ZKQSKEMHVLLGHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 443.55, ALogP 3.47, HBA 7, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cnc3c(cnc4ccc(C)cc43)c2=O)CC1.Cl.Cl
InChIKey: DXJLHUMTXBFYAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.58, ALogP 3.86, HBA 7, HBD 0, PSA 63.49, QED 0.31
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZQUXPWXQLSEKQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 467.5, ALogP 4.18, HBA 6, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LUFSKXJYLZCQLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.47, ALogP 3.79, HBA 6, HBD 0, PSA 54.26, QED 0.44
Compound (SMILES): COc1ccc(N)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIKey: QHIYRJNKNLJHFI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 400.52, ALogP 4.5, HBA 4, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1ccc(-c2c(CCC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: RNZHKOYTRIJRIX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 340.47, ALogP 4.04, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): CN1CCCC(n2ccc3ccc(NC(=N)c4cccs4)cc32)CC1.Cl.Cl
InChIKey: CTTXWCKQOAQOBJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 352.51, ALogP 4.4, HBA 4, HBD 1, PSA 46.55, QED 0.56
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(Cl)cc1.Cl.Cl.Cl
InChIKey: XNWJMMGPMVYPNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 524.11, ALogP 4.32, HBA 6, HBD 2, PSA 73.63, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1.Cl.Cl.Cl
InChIKey: SMGIYSPPPRPALV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 540.06, ALogP 3.14, HBA 8, HBD 2, PSA 92.09, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: ZEERPTKETJJYHM-ASMAMLKCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: BOMBSIJXZSOHOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 546.09, ALogP 5.89, HBA 5, HBD 1, PSA 53.4, QED 0.28
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(C[C@@H](O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: VQYKDNMXSRRZHV-DOTPTTDOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 562.09, ALogP 4.86, HBA 6, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(C3CCCC3)c2C)CC1.Cl.Cl.Cl
InChIKey: SMSHVHSHMWGMMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 458.05, ALogP 4.52, HBA 5, HBD 1, PSA 53.4, QED 0.62
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: BUCOXHAADOMEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.06, ALogP 4.4, HBA 6, HBD 1, PSA 62.63, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl
InChIKey: BOIGIQAENFPLJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 503.69, ALogP 4.7, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: CBFQTQWBFHZIAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 558.13, ALogP 5.76, HBA 6, HBD 1, PSA 62.63, QED 0.27
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: NNZLXFACAXESEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 512.05, ALogP 3.37, HBA 7, HBD 2, PSA 82.86, QED 0.48
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl
InChIKey: ROUOSCZSMFKJAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 540.11, ALogP 4.02, HBA 7, HBD 2, PSA 82.86, QED 0.4
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl
InChIKey: WNWCRDAUDPBIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 519.69, ALogP 3.67, HBA 7, HBD 2, PSA 82.86, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4cccc(Cl)c4)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: TXPWXTFSLYAPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl
InChIKey: RJQHKLIXZKCDHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 552.12, ALogP 4.81, HBA 7, HBD 1, PSA 71.86, QED 0.38
Compound (SMILES): CN1CCC(n2ccc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: GLBBWCQGWHPNIO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.48, ALogP 4.41, HBA 4, HBD 2, PSA 44.05, QED 0.55
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCN3CCCCC3)c2c1)c1cccs1
InChIKey: FYMRFZYJYOUUSD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 352.51, ALogP 4.23, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCCn1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: FLLFVAKBHLEHPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.43, ALogP 4.16, HBA 5, HBD 1, PSA 53.4, QED 0.61
Compound (SMILES): CN1CCc2cc(SC[C@H](N)C(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
InChIKey: NMDBCNQDKLIISO-FZMMWMHASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat D2 dopamine receptor expressed in CHOK1 cells after 90 mins by liquid scintillation counter scintillation counter
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.47, ALogP 2.35, HBA 6, HBD 4, PSA 107.02, QED 0.47
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3=CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: PUKZZAMNYRPICC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.48, ALogP 4.73, HBA 3, HBD 3, PSA 54.91, QED 0.47
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCNC[C@H]1c1ccccc1.Cl.Cl
InChIKey: BJCUHWWDFQPBMN-MPGISEFESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 432.45, ALogP 2.93, HBA 7, HBD 2, PSA 76.89, QED 0.62
Compound (SMILES): Cl.Cl.c1ccc(-c2nc3ccccc3n2CC2=NCCN2)cc1
InChIKey: PNDIBEDRGJUYEX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.34, ALogP 2.71, HBA 4, HBD 1, PSA 42.21, QED 0.8
Compound (SMILES): CCc1nc2cc(C)c(C)cc2n1CC1=NCCN1.Cl.Cl
InChIKey: PLNHVYPOFSLHBX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 256.35, ALogP 2.22, HBA 4, HBD 1, PSA 42.21, QED 0.91
Compound (SMILES): Cl.Cl.N[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QNLBUAOHFZRCKU-WMVHNKDRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by spectrophotometric analysis at pH 5.2
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 178.19, ALogP -3.9, HBA 6, HBD 6, PSA 132.96, QED 0.22
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl.Cl
InChIKey: XYPVGYCYOBGRRQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 338.48, ALogP 4.08, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CCCC1CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: GLTYEGWWGPSILR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 382.58, ALogP 4.81, HBA 4, HBD 2, PSA 42.36, QED 0.58
Compound (SMILES): CNCCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YCCHIFURGKPFSX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.49, ALogP 3.55, HBA 4, HBD 3, PSA 51.15, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: NMXHCRDZUHHHIS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl
InChIKey: JMUPYDMGBZGWBE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 447.61, ALogP 5.09, HBA 6, HBD 2, PSA 66.17, QED 0.28
Compound (SMILES): CCOc1ccc(Cc2nc3ccc(NC(=N)c4cccs4)cc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: VKTJRMMBXRNWQU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCNCCO)c1cccs1
InChIKey: DWBUYGIIRPXMBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.48, ALogP 2.52, HBA 5, HBD 4, PSA 71.38, QED 0.35
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCN)CN2.Cl.Cl
InChIKey: HXCNBQIDVPCYMI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.34, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.87
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
InChIKey: NZQYLUWUDLRUBT-PVLXQXQOSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 561.67, ALogP 2.22, HBA 6, HBD 3, PSA 103.01, QED 0.47
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HAMGHYBKCRCASJ-VGTQSYHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 473.57, ALogP 2.31, HBA 6, HBD 4, PSA 94.06, QED 0.54
Compound (SMILES): Cl.Cl.O=C(NCc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: AUNISBXKXZKPDX-KSABRONXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 487.6, ALogP 1.98, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): CN1[C@H](C(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl.Cl
InChIKey: OZORIWXCEQGHED-KSABRONXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 487.6, ALogP 2.65, HBA 6, HBD 3, PSA 85.27, QED 0.62
Compound (SMILES): COc1ccc2c(=O)c3cc(CN4CCN(Cc5ccccc5)CC4)ccc3oc2c1.Cl.Cl
InChIKey: MQERJIWGUFTZIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 414.51, ALogP 4.27, HBA 5, HBD 0, PSA 45.92, QED 0.46
Compound (SMILES): Cl.Cl.Cl.Clc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: YXPSGVKAZMFYBW-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1.Cl.Cl
InChIKey: BEANIHVRWITQPT-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.42, ALogP 3.99, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1cc(Cl)cc(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: BTLSQABVHZIQJW-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): CCN(C)[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: RISDLHKJXWFDQZ-AUOFIJTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.61, ALogP 5.09, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): CCN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: VMZGEVKTRJHXRF-ZYQPZWKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 392.59, ALogP 4.75, HBA 3, HBD 2, PSA 35.5, QED 0.71
Compound (SMILES): CCc1c(O)c(OC)c(Cc2cccnc2)c2nc(N)sc12.Cl.Cl
InChIKey: AXAODZNGMHIHCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.4, ALogP 3.14, HBA 6, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): Cl.Cl.O=C1C2C3CCC(C3)C2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: CPPUZHFZVJNOIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus and the value ranges from 12 to 20.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.57, ALogP 3.19, HBA 5, HBD 0, PSA 60.93, QED 0.58