lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)N1CCN(C)CC1)NC(=O)c1ccc2ccccc2c1.Cl
InChIKey: UXNXSJKAZAIVRR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 522.73, ALogP 4.7, HBA 4, HBD 1, PSA 72.96, QED 0.37
Compound (SMILES): CN1CCN(C(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1.Cl
InChIKey: FXORBQJCRPUVDJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 523.51, ALogP 3.83, HBA 4, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): C=CCN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: NBQIMFHLPLISPS-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.54, ALogP 4.33, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCN(CC)c1nc(-c2ccccc2O)cc(-c2cccc(NC(=O)CCN3CCCCC3)c2)c1C#N.Cl
InChIKey: UPRWHTKUKSYZFB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.64, ALogP 5.65, HBA 6, HBD 2, PSA 92.49, QED 0.4
Compound (SMILES): CN(C(=O)CCc1c[nH]c2ccccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: POLVJHNBMYOOPF-MUCZFFFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.51, ALogP 3.97, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): COC(=O)C(CCCCN)NC(=O)Cn1c(-c2ccc3ccccc3c2)nc2ccc(Cl)cc2c1=O.Cl
InChIKey: WPYBXHJJILGVAQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 506.99, ALogP 3.66, HBA 7, HBD 2, PSA 116.31, QED 0.26
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIKey: MOQKXMOKVXEQAG-MUCZFFFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 368.52, ALogP 4.62, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SPNDCSVYJRMPAJ-GBNZRNLASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.78, ALogP 4.89, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)nnc1NCCN1CCOCC1.Cl
InChIKey: BFGVTSGNIWMOAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 332.84, ALogP 2.85, HBA 5, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): Cl.NCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O
InChIKey: VOVYTGBBULDEEL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 471.4, ALogP 3.19, HBA 5, HBD 2, PSA 90.01, QED 0.44
Compound (SMILES): Cl.NCCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(-c3ccccc3)cc2c1=O
InChIKey: LNYNAWWULKUBGC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.63, ALogP 4.48, HBA 5, HBD 2, PSA 90.01, QED 0.29
Compound (SMILES): C[C@@]12C[C@@H]3C[C@@H](CC(CC(=O)NCCN4CCN(c5ncccn5)CC4)(C3)C1)C2.Cl.Cl
InChIKey: LOAHIWGNBSFZPW-BFYKKRISSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.57, ALogP 2.71, HBA 5, HBD 1, PSA 61.36, QED 0.8
Compound (SMILES): C#CCN(C)C1CCc2cccc(OC(=O)N(C)CC)c21.Cl
InChIKey: GMBDCYHMAUQSQX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 10.7-43.7
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Br.CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN[C@H]1COc2ccccc2[C@@H]1C.Cl
InChIKey: YOHISTATNWHOAA-JGAZGGJJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Compound was tested for binding affinity at the rat Dopamine receptor D3 expressed in Chinese hamster ovary cells; No significant affinity.
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl
InChIKey: XTJHGZGYMGNQDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 5.96-26.7
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.4, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3C)CC1)C2.Cl
InChIKey: HWGFISAMJRWKSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): Cl.O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)c1cccnc1
InChIKey: FMZBPKPQCZWSEP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.18, ALogP 2.13, HBA 6, HBD 3, PSA 108.23, QED 0.65
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1C(N)CC2.Cl
InChIKey: OBNQBZFTXCEOFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.44-0.49
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 220.27, ALogP 1.69, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): Cl.Cl.O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: RSUXFMKBIVEIFF-XGEBEWACSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.01, ALogP 4.18, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2sc3c(Nc4cccc(C(F)(F)F)c4)ncnc3c2c1
InChIKey: CIDBNRDAXIBNMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.35, ALogP 5.52, HBA 6, HBD 1, PSA 80.95, QED 0.37
Compound (SMILES): CC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl
InChIKey: GAAVUXYBLPGPAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: In vitro inhibitory concentration against bovine acetylcholinesterase enzyme
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(C)cc3)CC1)C2.Cl
InChIKey: QURXWWAXEBOLQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N)c3Cl)cccn2c1Br.Cl
InChIKey: JKMKEFOCBIFJEB-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.09, ALogP 4.87, HBA 4, HBD 1, PSA 52.55, QED 0.64
Compound (SMILES): CCCN1CCC[C@@H]2c3c(O)cccc3CC[C@H]21.Cl
InChIKey: GLMIDQMUGFEEIL-LMRHVHIWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CNC1CCc2cccc(OC(=O)N(C)C)c21.Cl
InChIKey: WKNIVQWAGUMDAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.50-0.53
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 234.3, ALogP 1.95, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)COc2ccccc2)c1NC1CCCCC1.Cl
InChIKey: ACEGXCKZGDXWPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity to Adenosine A1 receptor in bovine cortical membranes by [3H]N6-cyclohexyl adenosine displacement.
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 456.97, ALogP 5.04, HBA 7, HBD 1, PSA 78.27, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.Cl
InChIKey: XMXUDKUDGCGBCB-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 327.34, ALogP 2.39, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): CCCNC1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: UVDDWLBZQSLJHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.5-5.8
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 276.38, ALogP 3.12, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C#CCNC1CCc2c(Cl)cc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: GTAWBRXENVSNIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 42.5-45.9
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 320.82, ALogP 3.39, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Br.CCCN(CCC)[C@@H]1C[C@@H]1c1ccccc1O
InChIKey: DOXBCNMQFJOJQY-DTPOWOMPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3CCCCC3)CC1)C2.Cl
InChIKey: OKHAPSIDYWNJMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.55, ALogP 4.74, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.Cl
InChIKey: PTZZTYPWVAPNFP-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 313.31, ALogP 2, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): Cl.Cl.Cl.O=C(CCN1CCN(c2ncccn2)CC1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: GHNKGZZAYDVBNA-ONBPURKHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 369.51, ALogP 2.07, HBA 5, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc([N+](=O)[O-])c3)CC1)C2.Cl
InChIKey: VCZINSNFCKVTKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): Cl.Cl.O=C(OCCN1CCN(c2ncccn2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: WXPOOOQBBMWZRW-QGGJMNNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 370.5, ALogP 2.36, HBA 6, HBD 0, PSA 58.56, QED 0.74
Compound (SMILES): Cc1nc(Nc2cccc(Br)c2)c2c(n1)[nH]c1ccccc12.Cl
InChIKey: WXKUJBAVJQTAOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 4.93, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: ORDBZGLWXUWEDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.45, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)CC23C[C@H]4C[C@@H](C2)C[C@](C)(C4)C3)CC1.Cl.Cl
InChIKey: DPGLDRQTNVERHQ-HDCGRQEWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.62, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: GURKHSYORGJETM-WAQYZQTGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1.Cl
InChIKey: SGHKFCHTJPBMQM-LSWXMUKNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.84, ALogP 2.6, HBA 5, HBD 2, PSA 121.81, QED 0.6
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccccc1.Cl
InChIKey: VSKCJAJLHJBYJT-KQYRMMKASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 304.39, ALogP 2.04, HBA 3, HBD 2, PSA 78.67, QED 0.89
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NCC3CCCCC3)cc2)CC1.Cl.Cl
InChIKey: RRCMSIYJYVRPIZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.72, ALogP 4.44, HBA 7, HBD 4, PSA 142.34, QED 0.21
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CC/N=C(\S)NNCCN2CCOCC2)cc1
InChIKey: QTRAKZQKGFRFDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 387.53, ALogP -0.41, HBA 6, HBD 4, PSA 109.05, QED 0.16
Compound (SMILES): Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc2C1
InChIKey: VYWHMCGZKCKUGF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 379.51, ALogP 2.62, HBA 4, HBD 2, PSA 78.47, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCC(C)(C)CC1.Cl
InChIKey: FVRFZRHDQQGELR-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 membranes
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: HSEQUIRZHDYOIX-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of methyllycaconitine (MLA) binding to Nicotinic acetylcholine receptor alpha-7 in rat brain homogenates
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN1CCC[C@H]1Cn1ccc2ccccc21.Cl
InChIKey: REWPWFUHLSKVBL-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 214.31, ALogP 2.74, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): CCOC(=O)C1(c2ccc(C)cc2)CCN(C)CC1.Cl
InChIKey: FUKKHCDZOPJNBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 261.37, ALogP 2.52, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)cc2)CCN(C)CC1.Cl
InChIKey: DEKRJQMFOHTRRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 281.78, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: PNXSHNOORJKXDW-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase IV
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): Cl.O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LAWPMOMIKNXPOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 124.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccccc12.Cl
InChIKey: PEDMXNCBICWVJP-UTONKHPSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 214.31, ALogP 2.8, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccncc4)CC3)cc2C1
InChIKey: QLPLZNLZKLMRHR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.51, ALogP 2.62, HBA 4, HBD 2, PSA 78.47, QED 0.62
Compound (SMILES): CN1CCC[C@@H]1Cn1ccc2ccccc21.Cl
InChIKey: REWPWFUHLSKVBL-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 214.31, ALogP 2.74, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): Cl.c1ccc2c(C[C@H]3CCCN3)c[nH]c2c1
InChIKey: KUOZRHKNZSRHIK-RFVHGSKJSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 200.28, ALogP 2.46, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)N3CCCCC3)cc2)CC1.Cl.Cl
InChIKey: XWVLGLGOLBHXTD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 531.66, ALogP 3.75, HBA 7, HBD 3, PSA 133.55, QED 0.3
Compound (SMILES): Cl.Cl.NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1
InChIKey: BOYLPLUVCXUHDJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for H1 histamine receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 296.37, ALogP 1.21, HBA 4, HBD 2, PSA 72.94, QED 0.83
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(c4ccncc4C(=O)O)CC3)cc2C1
InChIKey: GHQIRRAMBQLDCN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.49, ALogP 2.33, HBA 5, HBD 3, PSA 115.77, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)NC1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.Cl
InChIKey: URUXTWFXFXYKAW-RNHGFJJZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 434.54, ALogP 1.88, HBA 4, HBD 3, PSA 104.53, QED 0.65
Compound (SMILES): Br.N=C(N)SCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: FJQLQQSUKIIOJC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.51, ALogP 3.14, HBA 6, HBD 4, PSA 113, QED 0.2
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCn1ccnc1.Cl
InChIKey: NODQKRUFNWOHJX-YSMBQZINSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.47, ALogP 4.17, HBA 7, HBD 0, PSA 63.97, QED 0.47
Compound (SMILES): CC[C@@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1C.Cl.Cl
InChIKey: JGGCXGAPTAQBEJ-PWSSFSMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 585.81, ALogP 3.64, HBA 5, HBD 3, PSA 93.78, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Inhibition of [3H]-SCH- 23390 binding to dopamine receptor D1 of porcine striatal membranes
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccccc12.Cl
InChIKey: PEDMXNCBICWVJP-YDALLXLXSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 214.31, ALogP 2.8, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): C=CCN(C)[C@@H]1Cc2cc(F)c(O)cc2[C@H]1c1ccccc1.Cl
InChIKey: XMYCFPXDODPHNP-POCMBTLOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 297.37, ALogP 3.71, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1cc2c(cc1F)C[C@@H](N(C)C)[C@@H]2c1ccccc1.Cl
InChIKey: GKTNRPLSKJIRLI-PHJLCXHGSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.86
Compound (SMILES): Br.CCCN(CCC)[C@@H]1Cc2cc(O)c(F)cc2[C@H]1c1ccccc1
InChIKey: VKGHTYOTBXYAKV-GNGUGDOWSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 327.44, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCCN(C)[C@@H]1Cc2cc(O)c(F)cc2[C@H]1c1ccccc1.Cl
InChIKey: QAHSYVWKDNUWFZ-POCMBTLOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 299.39, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cl.Cl.N=C(N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCNC3)cc1)n2CC(=O)NC1CCCCC1
InChIKey: QWEFWJJNZRVEJU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 637.74, ALogP 4.06, HBA 8, HBD 5, PSA 175.66, QED 0.12
Compound (SMILES): Cl.O=C(CCCN1C2CCC1CC(O)(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: RMASMVQBPUHBKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.46, ALogP 4.3, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COc1cc2c(cc1F)[C@@H](c1ccccc1)[C@H](N(C)C)C2.Cl
InChIKey: PAYBDHLURPAWKW-PHJLCXHGSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 285.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.86
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: LIAHKWQRJONLQL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 503.99, ALogP 5.13, HBA 5, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCCC1.Cl
InChIKey: TVXURVQJZWJAIA-CFYXSCKTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.51, ALogP 4.37, HBA 6, HBD 0, PSA 49.39, QED 0.54
Compound (SMILES): Br.CN(C)[C@@H]1Cc2cc(O)c(F)cc2[C@H]1c1ccccc1
InChIKey: MBLFKUXUSAVHHE-SSPJITILSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 271.33, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NCc3ccc(Cl)c(Cl)c3)cc2)CC1.Cl.Cl
InChIKey: LDOMSMZETFLSGL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 622.56, ALogP 5.36, HBA 7, HBD 4, PSA 142.34, QED 0.14
Compound (SMILES): Cl.Cl.N=C(N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(C(=N)NCc4ccccc4)CC3)cc1)n2CC(=O)NC1CCCCC1
InChIKey: MGQLQJDBKBVXFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 783.93, ALogP 5.88, HBA 8, HBD 6, PSA 202.75, QED 0.06
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: CXHGMWGKUCIKGC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.97, ALogP 5.11, HBA 5, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): Cl.Cl.Cl.NCCCCNCCCCNCc1c2ccccc2cc2ccccc12
InChIKey: FFNCESDKTJOTTA-UHFFFAOYSA-N
Target: Putative amino acid permease/transporter (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: D5FGE8
Assay: Inhibition of Trypanosoma cruzi Y epimastigotes PAT assessed as reduction in [3H]--spermidine uptake after 10 mins by liquid scintillation counting method
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 349.52, ALogP 4.19, HBA 3, HBD 3, PSA 50.08, QED 0.36
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.Cl
InChIKey: VGGVUPJLXJREPN-JZPCNNKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)COP(O)(O)=S)n2)cc1.Cl
InChIKey: OFJKBMXVADGQHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.53, ALogP 3.35, HBA 5, HBD 5, PSA 124.62, QED 0.24
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC1)C(=O)OC2.Cl
InChIKey: IXJMQJPSBHBEGP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 4.79, HBA 5, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2=O
InChIKey: CIVSKZGFHYRNEV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.97, ALogP 5.11, HBA 5, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): Br.N[C@@H]1Cc2cc(O)c(F)cc2[C@H]1c1ccccc1
InChIKey: RWZORPUNIPFYQX-SWYZXDRTSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 243.28, ALogP 2.55, HBA 2, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): C[C@H](N)C(=O)NC1CC[C@H]2CC[C@@H](C(=O)Nc3ccccc3)N2C1=O.Cl
InChIKey: PMTKBOLIQMJHKG-SDXKDUJRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 0.61, HBA 4, HBD 3, PSA 104.53, QED 0.74
Compound (SMILES): CCn1c(COc2ccc(OC3CCN(C(C)=N)CC3)cc2)nc2cc(C(=N)N)ccc21.Cl.Cl
InChIKey: JKNHXPPXKNMBCT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.54, ALogP 3.76, HBA 6, HBD 3, PSA 113.24, QED 0.39
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(C(=O)O)cc3)cc2)CC1.Cl.Cl
InChIKey: AWRFHZWQZGLCGN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 755.66, ALogP 6.65, HBA 8, HBD 5, PSA 190.72, QED 0.07
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1
InChIKey: WYPCAADYLCQYEV-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.47, ALogP 3.54, HBA 7, HBD 2, PSA 79.1, QED 0.62
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: XRZTUFUXVHJHAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 565.21, ALogP 9.4, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1c1ccccc1
InChIKey: LBKBWMUBCGQTJY-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 442.57, ALogP 5.28, HBA 7, HBD 2, PSA 79.1, QED 0.36
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NCCCc3ccccc3)cc2)CC1.Cl.Cl
InChIKey: YUIGTTBZQZXYSP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.72, ALogP 4.49, HBA 7, HBD 4, PSA 142.34, QED 0.11
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NC3CCCCC3)C(=O)c3ccc(C(=O)O)cc3)cc2)C1.Cl.Cl
InChIKey: DJMKSZUKDFABMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 678.79, ALogP 4.76, HBA 8, HBD 5, PSA 190.72, QED 0.11
Compound (SMILES): Cl.N#Cc1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: PTOPSNVWGBRWQY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 390.44, ALogP 3.12, HBA 5, HBD 1, PSA 85.67, QED 0.87
Compound (SMILES): CC[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1C.Cl.Cl
InChIKey: JGGCXGAPTAQBEJ-WUBJFWIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.81, ALogP 3.64, HBA 5, HBD 3, PSA 93.78, QED 0.43
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5cccc(OC)c54)CC3)ccc21.Cl
InChIKey: OKHNMQVFGRAQIZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 765.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 512.61, ALogP 5.38, HBA 6, HBD 1, PSA 76.04, QED 0.38
Compound (SMILES): Br.Oc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: NMTFVXWUQNYZCZ-SZOUEMSFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl
InChIKey: QNSWMJYOGMUVGO-FGTJEPSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc2c(CCCCN3CCC[C@@H](C)C3)cccc2c1.Cl
InChIKey: YFLXATJUWJQEAU-UNTBIKODSA-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 membranes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: SBCQROHVKDLYNL-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase IV
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 439.33, ALogP 2.51, HBA 5, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): CCOC(=O)C1(c2ccc(F)cc2)CCN(C)CC1.Cl
InChIKey: DXWAUWGHBDECMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 265.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)/C=C/CN3CCCCC3)C[C@H]12.Cl
InChIKey: ACTHWTXHQUJEPZ-QQPODLEBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Elastase
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 397.54, ALogP 0.93, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): CCOC(=O)CCc1cnccc1N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1.Cl.Cl
InChIKey: KMQMKOUILIMOFW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.6, ALogP 3.12, HBA 6, HBD 2, PSA 104.77, QED 0.35
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)cc2)CC1.Cl
InChIKey: FLVSFVCLVOZNFK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 234.73, ALogP 2.83, HBA 2, HBD 0, PSA 27.03, QED 0.75
Compound (SMILES): COc1ccc2c(CCCN3CCCCC3(C)C)cccc2c1.Cl
InChIKey: FWROVYVDJQAXNZ-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 membranes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 311.47, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cl.N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: LTXHVKMADPBZBC-XMXXDQCKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: In vitro inhibitory activity against Bak-Bh3 peptide binding to the Bcl-2 using human myeloid leukemia cell line HL-60
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): Br.Clc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: WSANWTPUYUTUMS-SZOUEMSFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.N#Cc1c(-c2ccc(N3CCCCC3)c(NC(=O)CCN3CCCCC3)c2)cc(-c2ccccc2O)nc1N
InChIKey: PTFHWJWRWTXFDW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.67, ALogP 5.38, HBA 7, HBD 3, PSA 118.51, QED 0.38
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: HJLXNLBQDJTWMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.49, ALogP 2.08, HBA 5, HBD 3, PSA 115.77, QED 0.51
Compound (SMILES): CCn1cnc2c(Nc3ccc(F)cc3)nc(NCCN)nc21.Cl
InChIKey: MLCGJAAZOYNXIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 315.36, ALogP 2.1, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): C[C@@H]1O[C@@H](OC2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O.Cl
InChIKey: RHTUTZGRNYWSRC-IIHRYPPESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 529.5, ALogP -0.3, HBA 12, HBD 7, PSA 217.07, QED 0.22
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.Cl
InChIKey: YQWDCXXYJMCJIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 316.23, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Br.Oc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-UFUZRDLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Cl.Cl.NCc1ccncc1NCC1CCCCC1.O
InChIKey: IZOUMOBLBAFPDB-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 219.33, ALogP 2.53, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CN)CCCCNC(=O)OC2c3ccccc3-c3ccccc32)cc1.Cl
InChIKey: SXEQIAKPZKKRCY-JIDHJSLPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 549.74, ALogP 5.64, HBA 5, HBD 2, PSA 101.73, QED 0.28
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)C2CCCCC2C1C(=O)O.Cl
InChIKey: MLGPGTUBONQQKO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 444.53, ALogP 2.16, HBA 6, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCNCC1CCN(CCN)CC1.Cl
InChIKey: NEJJERUNZVZABQ-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 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 367.67, ALogP 5.34, HBA 3, HBD 2, PSA 41.29, QED 0.32
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
InChIKey: NPAVKCDQHSYXFT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 541.7, ALogP 7.35, HBA 6, HBD 3, PSA 111.27, QED 0.19
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
InChIKey: HALGUFCFUQNPBN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541.7, ALogP 7.35, HBA 6, HBD 3, PSA 111.27, QED 0.19