lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: ZTWIBBACQZFZIB-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 = 174.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 491.64, ALogP 3.03, HBA 7, HBD 2, PSA 82.86, QED 0.5
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: YEMWOFQTNGNAFV-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.13, ALogP 4.73, HBA 7, HBD 2, PSA 82.86, QED 0.3
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl
InChIKey: OQDYFLMNZYARMO-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 494.08, ALogP 5.04, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): COC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl
InChIKey: FMALOFBHJGCJDT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.5, ALogP 4.42, HBA 5, HBD 1, PSA 74.44, QED 0.6
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl
InChIKey: JHZFIHCYFUBLGI-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 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 494.08, ALogP 5.04, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl
InChIKey: KYGICLMSOSRLTJ-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.7, ALogP 4.46, HBA 7, HBD 1, PSA 71.86, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: QEUMYSDUIYHEAC-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 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 523.68, ALogP 4.38, HBA 6, HBD 2, PSA 73.63, QED 0.36
Compound (SMILES): CN1CCCC1CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: BIHFKNJAYATSRW-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CN1CCc2cc(SC[C@@H](N)C(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
InChIKey: NMDBCNQDKLIISO-FXUMYAARSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.47, ALogP 2.35, HBA 6, HBD 4, PSA 107.02, QED 0.47
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC.Cl.Cl
InChIKey: XWOXAKBQEMQMFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 368.52, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CCN(CC)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: CNLKFTGJUJGARH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells 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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 370.52, ALogP 3.81, HBA 4, HBD 2, PSA 59.43, QED 0.58
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCC(=O)N2CCN1CCCCC1)c1cccs1
InChIKey: IGZUNPWULZKGHG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells 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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 382.53, ALogP 3.95, HBA 4, HBD 2, PSA 59.43, QED 0.61
Compound (SMILES): CN(C)CCCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: HQSSFJFAEUHGQW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells 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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 356.5, ALogP 3.42, HBA 4, HBD 2, PSA 59.43, QED 0.62
Compound (SMILES): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)cc(F)c21.Cl.Cl
InChIKey: PSTAZDVBUNJVAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells 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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 346.48, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cc1cc2ncn(CC3=NCCN3)c2cc1C.Cl.Cl
InChIKey: NJHONFYAURKHCV-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 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 228.3, ALogP 1.65, HBA 4, HBD 1, PSA 42.21, QED 0.85
Compound (SMILES): COc1cccc2c1cnn2CC1=NCCN1.Cl.Cl
InChIKey: WRTDHHCGXCMSDE-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 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 230.27, ALogP 1.05, HBA 5, HBD 1, PSA 51.44, QED 0.86
Compound (SMILES): Cc1ccc2c(cnn2CC2=NCCN2)c1.Cl.Cl
InChIKey: LWFXXBHRPFGXCV-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 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 214.27, ALogP 1.35, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): CN1CCCC1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12.Cl.Cl.Cl.Cl.Cl
InChIKey: UARXXAORGHGNQI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate by spectrophotometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.8, ALogP 6.23, HBA 5, HBD 2, PSA 53.08, QED 0.47
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: CAIIYVGKPOHHBC-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2CCN1CCCCC1)c1cccs1
InChIKey: RYSOOARVJKGMIN-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 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 382.58, ALogP 4.81, HBA 4, HBD 2, PSA 42.36, QED 0.58
Compound (SMILES): CN1CCC(N2CCCCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: FRCYOQLHKAPLOL-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 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.62
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl
InChIKey: VIJFMNBXCJCRFX-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 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 621.31, ALogP 10.96, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl.Cl
InChIKey: BLBCKIXYPSMVJM-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 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl.Cl
InChIKey: BLBCKIXYPSMVJM-GQANMHBRSA-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 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@@H](C1)C2.Cl.Cl.Cl.Cl
InChIKey: BLBCKIXYPSMVJM-IJMWQMHUSA-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 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CN1CCC(N2CCCCc3cc(NC(=N)c4cccs4)ccc32)C1.Cl.Cl
InChIKey: VSJXVDDZYSCVFC-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.52, ALogP 4.03, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4ccoc4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: OLZWJKVTEVPOKH-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 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 459.59, ALogP 5.4, HBA 6, HBD 2, PSA 79.31, QED 0.23
Compound (SMILES): Cl.Cl.O=S(=O)(c1ccccc1)n1ccc2c(CN3CCNCC3)cccc21
InChIKey: HSGHYLUOCCBBRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 355.46, ALogP 2.28, HBA 5, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C1CCNC1)c1cccs1
InChIKey: FPNOONBJFCTROW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS 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 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 312.44, ALogP 2.91, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: DTAJOKJMQQXNLW-GZXWOQSSSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.72, ALogP 2.53, HBA 5, HBD 3, PSA 93.78, QED 0.51
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)Nc1ccccc1
InChIKey: QEAUYTUJIFQYCF-FDIZKHCTSA-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 487.6, ALogP 2.7, 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-JVZSJPRYSA-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 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 487.6, ALogP 2.65, HBA 6, HBD 3, PSA 85.27, QED 0.62
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-CKUXDGONSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha-1D adrenoreceptor in Sprague-Dawley rat thoracic aorta assessed as inhibition of noradrenaline-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): Cl.Cl.NCCCNCCCCCC(=O)C(F)(F)F
InChIKey: AHHIGAHJCDCXSF-UHFFFAOYSA-N
Target: Acetylpolyamine amidohydrolase (SINGLE PROTEIN), Mycoplana ramosa
UniProt: Q48935
Assay: Inhibition of Mycoplana ramosa APAH expressed in Escherichia coli BL21 (DE3) using BML-KI104 as substrate after 30 mins by fluorimetric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 240.27, ALogP 1.62, HBA 3, HBD 2, PSA 55.12, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@H]3C[C@H]3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: ICQURLHLYXDWBU-KIDSVYIZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of biotinyl-Smac from His-tagged human recombinant cIAP-1 BIR3 domain (250-350) after overnight incubation by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 537.71, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.49
Compound (SMILES): Brc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1.Cl.Cl
InChIKey: IYSNXWYSIMFROP-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): Cl.Cl.c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: YGVWYHLNCKPUFB-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 291.4, ALogP 3.68, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.c1ccc(OCCn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: KSCQNRIABLDHCQ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.71, HBA 4, HBD 0, PSA 30.29, QED 0.69
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: SWHGKXQXAGNXOC-LJUJJJSISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)C)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: QHTQDWDQNYDZCZ-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 392.59, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
InChIKey: OFICYVHZSXPMLS-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 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): COc1c(O)c(C)c2sc(N)nc2c1Cc1cccnc1.Cl.Cl
InChIKey: WPFSRMCRGPVUNJ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 301.37, ALogP 2.89, HBA 6, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: WYGASWGOFJTMHD-VYYKFXENSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 690.63, ALogP 5.76, HBA 7, HBD 1, PSA 104.31, QED 0.21
Compound (SMILES): Cl.Cl.O=C1C2C3CCC(C3)C2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: YFBQDTFOECJWNJ-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 48 to 59
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.55, ALogP 0.97, HBA 7, HBD 0, PSA 86.71, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCN(CCN)CC1.Cl.Cl
InChIKey: MUHJMXCRGNUPFK-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 381.65, ALogP 4.86, HBA 3, HBD 2, PSA 58.36, QED 0.35
Compound (SMILES): Cl.Cl.O=C(CC(c1ccccc1)c1ccccc1)N1CCC(Nc2cccnc2)CC1
InChIKey: HCLONZWXFMAKMK-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.51, ALogP 4.71, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): Cl.Cl.Fc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: DSLSDIGWABEKHU-WLKYSPGFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Cl.Cl.O=C1C2C3C=CC(C4C=CC43)C2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: UZLVTDOOXLZKTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2 of rat limbic structures and the value ranges from 116 - 159.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 455.58, ALogP 1.15, HBA 7, HBD 0, PSA 86.71, QED 0.47
Compound (SMILES): COc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl
InChIKey: SFIKSHYGNCKRHX-DLMYGVGNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.52, ALogP 2.87, HBA 8, HBD 3, PSA 126.85, QED 0.33
Compound (SMILES): Cl.Cl.O=C1C2C3C=CC(C4CC34)C2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: OLDSTIUFZLLNAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2 of rat limbic structures.
Measurement: Ki = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.57, ALogP 0.99, HBA 7, HBD 0, PSA 86.71, QED 0.48
Compound (SMILES): Cl.Cl.Nc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: YAVNKBSCZXWFJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.38, ALogP 2.86, HBA 7, HBD 1, PSA 90.3, QED 0.56
Compound (SMILES): Cl.Cl.Cl.Clc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: NIGQOXHBJOHSGD-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): CC[C@]12CCCN3CC[C@@]4([C@H]5CCCC[C@H]5N[C@H]4[C@@H](C(=O)OC)C1)[C@@H]32.Cl.Cl
InChIKey: KWSJSWCQZPEIPC-LQVXLWKRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of radioligand from 5HT1A receptor by liquid scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.52, ALogP 2.96, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl
InChIKey: UWWYFQYAIHDLFL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: QFMIKKVZIUIFRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 562.15, ALogP 6.74, HBA 6, HBD 1, PSA 63.69, QED 0.29
Compound (SMILES): Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: CVZJSHRSJMHZLV-BEDCTKBTSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): COc1cc(C(=N)N)ccc1OCCCOc1ccc(C(=N)N)cc1OC.Cl.Cl
InChIKey: KIDWKNXMKVLKKX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.43, ALogP 2.12, HBA 6, HBD 4, PSA 136.66, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)c1.Cl.Cl
InChIKey: FVZUQECNBJOXIW-VWDRLOGHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 2.76, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(OCCCCOc2ccc(C(=N)N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: FKZZAMVQRALCCN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 416.39, ALogP 2.31, HBA 8, HBD 4, PSA 204.48, QED 0.14
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: YELZMCGXJMUQHM-SCGPDRHWSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 451.96, ALogP 4.05, HBA 5, HBD 5, PSA 128.81, QED 0.29
Compound (SMILES): Cc1cccc2c(NCCCCCCN)nc(/C=C/c3ccc(Cl)cc3)nc12.Cl.Cl.Cl
InChIKey: QDYDURRTTPYFMK-UWCBQFGESA-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 394.95, ALogP 5.69, HBA 4, HBD 2, PSA 63.83, QED 0.46
Compound (SMILES): Cl.Cl.Cl.Cl.NCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(Cl)cc12
InChIKey: LJSYLZCPANREEM-BLSNBFPRSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 415.37, ALogP 6.04, HBA 4, HBD 2, PSA 63.83, QED 0.42
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCN)c2c1.Cl.Cl.Cl
InChIKey: OHRREGKLFCPSTH-GONNCMOWSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.84, ALogP 4.13, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CC[C@H](N)CC3)c2c1.Cl.Cl.Cl
InChIKey: XJWIYLNBHMEUGW-DWTLPCPTSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.93, ALogP 5.44, HBA 4, HBD 2, PSA 63.83, QED 0.62
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OC(C)C)CC2)c1.Cl.Cl
InChIKey: IBYHHRAYZCZWCY-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 572.79, ALogP 7.67, HBA 5, HBD 3, PSA 88.85, QED 0.22
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCCO)CC2)c1.Cl.Cl
InChIKey: WXTXYGVGUXSCBL-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 574.77, ALogP 6.26, HBA 6, HBD 4, PSA 109.08, QED 0.2
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1.Cl.Cl
InChIKey: VMYAFGIFDMTJOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Alpha-1D adrenoceptor in Wistar rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction after 30 mins
Measurement: Kd = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.66, ALogP 3.79, HBA 5, HBD 1, PSA 56.25, QED 0.49
Compound (SMILES): Cl.Cl.Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: FXRGDDWODUOLPQ-HKPSJHCMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): Cl.Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccn2)C1
InChIKey: FQJDSSIVAJKTCW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 469.63, ALogP 5.59, HBA 5, HBD 2, PSA 73.3, QED 0.3
Compound (SMILES): CCCn1c(-c2ccccn2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: LPQDPPUUJMDKDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cl.Cl.Cl.Oc1c(CNCCCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12
InChIKey: VQJKSGIEMOENFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 573.23, ALogP 9.12, HBA 5, HBD 3, PSA 70.07, QED 0.12
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3ccncc3)CC2)cc(-c2ccccc2)n1C.Cl.Cl
InChIKey: DYASBLFKQRHGMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 4559 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.56, ALogP 3.34, HBA 5, HBD 1, PSA 53.4, QED 0.6
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: BFYJNNXPQYVBNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.65, ALogP 6.52, HBA 5, HBD 3, PSA 70.07, QED 0.22
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2.Cl.Cl
InChIKey: FYTLIWBMCUJKQN-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 519.73, ALogP 4.92, HBA 5, HBD 1, PSA 70.47, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NCC(=O)O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5.Cl.Cl
InChIKey: QCKYTIKUMSCNHZ-VIGXAPJQSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 478.59, ALogP 2.88, HBA 6, HBD 3, PSA 91.26, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(/C=C/C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: CDTHVBICXYVCEE-TTWKNDKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 338.45, ALogP 4.12, HBA 3, HBD 2, PSA 76.21, QED 0.78
Compound (SMILES): CCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIKey: SEENYTTYGNXKDB-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.47, ALogP 4.36, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1.Cl.Cl
InChIKey: MDESRARTYUFIPS-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 459.59, ALogP 4.99, HBA 5, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): Cc1ccc(-c2c(CC(=O)N3CCC[C@H]3C(N)=O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: FWBXPFJPDWWLBB-IKXQUJFKSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.57, ALogP 3.04, HBA 4, HBD 2, PSA 102.31, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(CC(=O)N3CCC[C@@H]3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: XSXMRCPXMVOCCN-GJICFQLNSA-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 423.56, ALogP 3.64, HBA 4, HBD 2, PSA 96.52, QED 0.71
Compound (SMILES): CNC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIKey: LWBQJAYWNMCRCP-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.48, ALogP 3.31, HBA 3, HBD 2, PSA 68.01, QED 0.85
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2ccccc2)CC1
InChIKey: MZRVTMQOMOLLRF-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.5, ALogP 3.16, HBA 6, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GSWFKDXTAVUMIH-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 447.97, ALogP 4.2, HBA 6, HBD 0, PSA 54.26, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)ncc1c(=O)n(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cnc12.Cl.Cl
InChIKey: JBXKTRUPTTWDCD-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.5, ALogP 4.09, HBA 6, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cc1ccc(-c2c(CC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: CYUDJKVYDLBZRK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.44, ALogP 3.65, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): CCN(CC)CCCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: YNVHASMYUWJPJO-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.52, ALogP 4.47, HBA 4, HBD 1, PSA 46.55, QED 0.48
Compound (SMILES): CNCCCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: PVBANWMNAHOLJS-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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 312.44, ALogP 3.35, HBA 4, HBD 2, PSA 55.34, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: UFRTWRKBDQMEBQ-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 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 525.67, ALogP 5.55, HBA 5, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1C(F)(F)F.Cl.Cl.Cl.Cl
InChIKey: NWHNWKCRNKQQEQ-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.44, ALogP 5.76, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): CN(C)CCCCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: YVWCOQJIJBBJRG-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 340.5, ALogP 4.08, HBA 4, HBD 1, PSA 46.55, QED 0.4
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl
InChIKey: YWBSZSNPFVWWRT-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 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.11, ALogP 5.05, HBA 6, HBD 1, PSA 62.63, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: OHVIMHICPLSQCY-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 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.6, ALogP 4.19, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: RSRGRXSHFMZQPO-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.02, ALogP 4.53, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C.Cl.Cl
InChIKey: DMAYWVDWAYQQNP-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 = 1011 nM (pChEMBL 6)
Descriptors: MW 441.62, ALogP 2.69, HBA 6, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: RCOCMICOYJEDIW-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 473.67, ALogP 4.86, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C.Cl.Cl
InChIKey: WBZPIHFUNDZQSB-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 = 216.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.62, ALogP 3.71, HBA 5, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCC(N)=O)cc23)cc1.Cl.Cl
InChIKey: PMTSENOUCGTDDL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 375.52, ALogP 4.29, HBA 3, HBD 2, PSA 82, QED 0.65
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(C(N)=O)cc23)cc1.Cl.Cl
InChIKey: ZUUJULMQBDXBAI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 347.46, ALogP 3.97, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1Cl.Cl.Cl.Cl
InChIKey: DODAKNRHJOZSNV-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.11, ALogP 5.35, HBA 5, HBD 1, PSA 53.4, QED 0.4
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1.Cl.Cl.Cl
InChIKey: BZRTXOROILQDJS-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 524.07, ALogP 4.16, HBA 7, HBD 1, PSA 71.86, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl
InChIKey: PJIFNDKPRTUYSL-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 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.08, ALogP 4.01, HBA 6, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: NHYJAEYQQPWYLG-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 544.1, ALogP 4.72, HBA 6, HBD 2, PSA 73.63, QED 0.34
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor by competition binding assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 472.42, ALogP 4.35, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): COC(=O)[C@@H](N)CSc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl.Cl
InChIKey: DCGKBYQRCWDKJS-SLAHTUFOSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 400.5, ALogP 2.44, HBA 7, HBD 3, PSA 96.02, QED 0.41
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCCN2CCOCC2)c1)c1cccs1
InChIKey: FTGSHBPGYUPWSN-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 368.51, ALogP 3.86, HBA 5, HBD 2, PSA 53.28, QED 0.51
Compound (SMILES): CN1CCCCC1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: IVIMVJTXENIRCO-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.53, ALogP 5.01, HBA 4, HBD 2, PSA 44.05, QED 0.49
Compound (SMILES): CN(C)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: NGFJLBUDBMXNIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells 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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.47, ALogP 3.03, HBA 4, HBD 2, PSA 59.43, QED 0.65
Compound (SMILES): CN(C)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)cc(F)c21.Cl.Cl
InChIKey: DRMAXOCTFMMNPZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells 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 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 360.46, ALogP 3.17, HBA 4, HBD 2, PSA 59.43, QED 0.64