lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)S(=O)(=O)c1cccs1
InChIKey: UQRFKNRXERPSMG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 325.41, ALogP 2.03, HBA 5, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): C#Cc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: LMKPPWNWUJXSAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonist potency at Histamine H3 receptor measured as K+-evoked [3H]histamine release from synaptosomes of rat cerebral cortex.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 226.28, ALogP 2.4, HBA 2, HBD 1, PSA 37.91, QED 0.63
Compound (SMILES): NC(=O)c1c2n(c3ccccc13)CCNCC2
InChIKey: DMNQQBQWVGBRRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 229.28, ALogP 0.89, HBA 3, HBD 2, PSA 60.05, QED 0.76
Compound (SMILES): CC1=C2N(C)CC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC(C)(C)C)[C@@]2(C)CCC1=O
InChIKey: GZMHUKMSMHOGAI-KBJYQBAWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.61, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC(C)(C)C)[C@@]2(C)CCC1=O
InChIKey: WKVCWVDKNDNMPA-SLIAHGBOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.58, ALogP 4.21, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): N=C(N)c1ccc(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: YYJPEOLRXKZPOR-MEKGRNQZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 746.91, ALogP 3.06, HBA 8, HBD 6, PSA 223.5, QED 0.16
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2ncccc2C)c2ccccc2)n1
InChIKey: PZUKTMTYJWVKNR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 462.64, ALogP 6.07, HBA 6, HBD 1, PSA 85.59, QED 0.28
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
InChIKey: VUTJSJLMAPBIJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity pKi for 5-hydroxytryptamine 1A receptor was measured in rat cortex homogenates.
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.45, ALogP 1.54, HBA 5, HBD 2, PSA 94.74, QED 0.53
Compound (SMILES): N=C(N)N(CCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: FTHXKEAXVQNIQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 322.88, ALogP 3.3, HBA 2, HBD 2, PSA 56.35, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCC(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: YWBFIMDVPFVWGD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 494.79, ALogP 8.47, HBA 3, HBD 2, PSA 75.27, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCS(=O)(=O)N(Cc1ccccc1)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CGYLODLUAPJLDK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Compound at 5 uM concentration was tested in vitro for inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 570.88, ALogP 10, HBA 3, HBD 1, PSA 66.48, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCS(=O)(=O)N(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: UPLHHQHMHFZGDL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.79, ALogP 8.43, HBA 3, HBD 1, PSA 66.48, QED 0.22
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCO2)CCNCC1
InChIKey: KMVAXNRPZRSLSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 228.29, ALogP 1.72, HBA 3, HBD 1, PSA 26.19, QED 0.74
Compound (SMILES): c1ccc2c(c1)CC1CCNCCN21
InChIKey: IDIURBHXVXVMFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 188.27, ALogP 1.41, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc2ccccc2c1
InChIKey: ZYHUWMGJJOBBCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 269.34, ALogP 4.26, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CCCCCP(=O)(O)O)C(=O)O)cc21
InChIKey: XHYXSUDDIAGGMO-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 556.52, ALogP 2.06, HBA 7, HBD 6, PSA 213.52, QED 0.11
Compound (SMILES): CCCCCCCc1noc([C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: XSMXYYFPFBYZAM-PMACEKPBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 554.54, ALogP 2.82, HBA 8, HBD 5, PSA 201.18, QED 0.14
Compound (SMILES): CCCCCCc1cnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)s1
InChIKey: JOMYGHSZNBWZSV-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 612.69, ALogP 5.37, HBA 6, HBD 5, PSA 153.64, QED 0.09
Compound (SMILES): CCn1cnc2c1Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIKey: IWNODRBCERXCOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]spiperone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 2.42, HBA 6, HBD 1, PSA 48.69, QED 0.87
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2ncn(C(C)C)c2n1
InChIKey: DHCJDXXRSBEGSO-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): N#Cc1c2n(c3ccccc13)CCNCC2
InChIKey: XGGUCZZULJWRBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 211.27, ALogP 1.66, HBA 3, HBD 1, PSA 40.75, QED 0.72
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1
InChIKey: YSZQKPILONCHJM-GPNIZQGCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.55, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CC(C)=CCNc1nc(N)nc2c1ncn2C(C)C
InChIKey: UERXIZBWOGYARW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Binding affinity to cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.35, ALogP 2.37, HBA 6, HBD 2, PSA 81.65, QED 0.82
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: WUOJAMVLWIWYTN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 376.42, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): N=C(NCCCN1CCCC1)NCc1ccc(I)cc1
InChIKey: HNNMWVRDGFJHAW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 386.28, ALogP 2.39, HBA 2, HBD 3, PSA 51.15, QED 0.3
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(CN(C)C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XJABMIVRKIDJCJ-WMMRQDBBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 429.65, ALogP 3.7, HBA 4, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): N=C(N)N(CCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: AYQFYQSFUHBJIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.86, ALogP 2.91, HBA 2, HBD 2, PSA 56.35, QED 0.46
Compound (SMILES): c1ccc2c3c([nH]c2c1)CCNCC3
InChIKey: NGUNYFTXLWTSNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 186.26, ALogP 1.86, HBA 1, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: VVDFTDGRVOFSJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.87, ALogP 3.37, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: ZNKNDRHZIGGRSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 286.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 324.42, ALogP 2.72, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CN1C2CNCC1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2
InChIKey: PQOVTKYMLRVRFH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 328.46, ALogP 1.93, HBA 3, HBD 2, PSA 47.61, QED 0.83
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3NC12
InChIKey: AGMUUBYEBVEYGU-NNBQYGFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 323.4, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CCN1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: UEXYSYZWQCAMIT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 341.46, ALogP 1.47, HBA 5, HBD 1, PSA 53.4, QED 0.92
Compound (SMILES): C=CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: XEMWXLIWDOJAHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 236.75, ALogP 2.65, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): N=C(NCCCN1CCCC1)NCc1ccccc1Br
InChIKey: OZFVLLCYBJIEPT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 339.28, ALogP 2.55, HBA 2, HBD 3, PSA 51.15, QED 0.42
Compound (SMILES): N=C(NCCCN1CCCC1)NCc1cccc(Br)c1
InChIKey: WYVIVIVZYRQXMO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 339.28, ALogP 2.55, HBA 2, HBD 3, PSA 51.15, QED 0.42
Compound (SMILES): N=C(NCCCN1CCCC1)NCc1ccc(Br)cc1
InChIKey: SKYFJLHMHIVGJM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 339.28, ALogP 2.55, HBA 2, HBD 3, PSA 51.15, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCC(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: SNDVNWORYVAGFT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 536.87, ALogP 9.64, HBA 3, HBD 2, PSA 75.27, QED 0.16
Compound (SMILES): NC(CCC(=O)O)C(=O)OC[C@H]1C[C@@H](O)C[C@@H](CO)N1
InChIKey: HXHBWOQJARYJRW-GFMAATOTSA-N
Target: Glutamine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P47897
Assay: Compound was tested for the inhibition of Escherichia coli glutamyl-t-RNA synthetase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.32, ALogP -1.8, HBA 7, HBD 5, PSA 142.11, QED 0.35
Compound (SMILES): CCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: IGVWYNFXUWOMAD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 424.65, ALogP 6.53, HBA 3, HBD 2, PSA 75.27, QED 0.35
Compound (SMILES): Clc1ccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)c(Cl)c1
InChIKey: CXYZMDKHIFXQGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.71, ALogP 5.04, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC[N+](C)(C)C)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: LGXOUNLLBRLIJQ-DIWKURNISA-O
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1094.33
Compound (SMILES): CN1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: GVZXTWDXVBUVBA-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 342.49, ALogP 2.27, HBA 3, HBD 1, PSA 38.82, QED 0.85
Compound (SMILES): CCCOn1c(Sc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: MCGROHSXZUTEGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 recombinant reverse transcriptase
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 348.47, ALogP 3.27, HBA 5, HBD 1, PSA 64.09, QED 0.81
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 23416.4 nM (pChEMBL 4.630000114440918)
Descriptors: MW 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): Sc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: QJMFHEHQAWFOPG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 226.3, ALogP 3.31, HBA 3, HBD 1, PSA 17.82, QED 0.63
Compound (SMILES): C=CCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: GVNFMUIESFTDEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 250.3, ALogP 3.59, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CCCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: WVIHMNHJKYEWJL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 266.34, ALogP 4.2, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CCCCc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: NKIFZJYIQSBUEI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against Histamine H3 receptor for K+ evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 258.36, ALogP 3.76, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): OC(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: XUHJGSXYONRISX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against Histamine H3 receptor for K+ evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 272.35, ALogP 2.86, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
InChIKey: WAOQONBSWFLFPE-SECBINFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration required for displacing radioligand [3H]SPI from Dopamine receptor D2
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: HZYSHPCACQCLMS-DQEYMECFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 583.58, ALogP 3.9, HBA 7, HBD 5, PSA 179.67, QED 0.11
Compound (SMILES): CCCCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: CYIIQVSSGXBWPE-SVBPBHIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 611.64, ALogP 4.68, HBA 7, HBD 5, PSA 179.67, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CCC(C)C)no1
InChIKey: USKJLNXFFFBHEB-DQEYMECFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 583.58, ALogP 3.76, HBA 7, HBD 5, PSA 179.67, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(N)=O
InChIKey: AXCUYEJNXUJBEN-ZHAMKKIJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 673.61, ALogP -1.08, HBA 9, HBD 9, PSA 300.85, QED 0.07
Compound (SMILES): N#CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: HNPNRIJYHXVTGR-KMDXXIMOSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 638.78, ALogP 1.2, HBA 9, HBD 6, PSA 220.02, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: HJWCYHZAFORQQC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.81, ALogP 8.87, HBA 3, HBD 2, PSA 75.27, QED 0.18
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1
InChIKey: UXINPTDIIVNBQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 352.43, ALogP 2.74, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1cc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: VCNMHOHYMFXCOI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.5, ALogP 3.04, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): Fc1ccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)cc1
InChIKey: WGZYUWZOKGMQLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 316.81, ALogP 3.87, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): Fc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: WXBGLLVFVWSXON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 316.81, ALogP 3.87, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): S=C(Nc1ccc2ccccc2c1)NC1CCCCC1
InChIKey: WRQHDGRNPQYJEE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.43, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)Sc1ccc2ccccc2c1
InChIKey: CCSBNVHLXWGTFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 15580 nM (pChEMBL 4.809999942779541)
Descriptors: MW 285.41, ALogP 4.97, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)NC1CCCCC1
InChIKey: AAOGJTCYBSSQBI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.36, ALogP 4.29, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: LSMFOPAHJLBGHK-ROUUACIJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 482.47, ALogP 2.59, HBA 7, HBD 4, PSA 163.88, QED 0.25
Compound (SMILES): CCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)N(CC)CC)[C@@]2(C)CCC(=O)C=C12
InChIKey: OCZSFVBWWMYLHE-AIUGTSNISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 414.63, ALogP 4.89, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)C5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: KQVMMYGAEIWJBI-TVQLATCDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 398.59, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](/C=N\NC(N)=O)CC(=O)O)C(C)C
InChIKey: BASPVUOVOWSDPW-GPUXVMPESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.59, ALogP -1.3, HBA 8, HBD 8, PSA 241.41, QED 0.1
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: UESYZEHOFSAWKC-RRPNLBNLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 713.86, ALogP 1.64, HBA 10, HBD 4, PSA 189.73, QED 0.09
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(S(=O)(=O)NCCNC(=O)C(=O)[C@H](Cc3ccccc3)NC(=O)c3c(Cl)cccc3Cl)cc2)CC1
InChIKey: YJGVAQDDIGMUQR-NDEPHWFRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 688.63, ALogP 2.66, HBA 7, HBD 3, PSA 144.99, QED 0.19
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full-length recombinant human PDE1A using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: GHGYBWDQDIPKMV-NIJHCXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]-naloxone to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1032.26
Compound (SMILES): CC(=O)NCc1cccc(-c2ccc(S(=O)(=O)NCCNC(=O)C(=O)[C@H](Cc3ccccc3)NC(=O)c3c(Cl)cccc3Cl)s2)c1
InChIKey: XJCINKDLVZWFIJ-SANMLTNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 701.65, ALogP 4.36, HBA 7, HBD 4, PSA 150.54, QED 0.11
Compound (SMILES): C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)O/C(=N\C1CCCCC1)NC1CCCCC1
InChIKey: GTIWTJFGCLZEBR-UTGWMICASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 636.87, ALogP 7.51, HBA 7, HBD 1, PSA 111.13, QED 0.08
Compound (SMILES): C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)NCCNC(=O)[C@H]1CC[C@@H](OC(=O)/C(C)=C/C(C)CCCC)C2=CC(=O)[C@H](C(=C)C=O)C[C@@]21C
InChIKey: GCAGMRISHGRVDH-ZYWIBXDTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 885.15, ALogP 7.96, HBA 10, HBD 2, PSA 179.08, QED 0.05
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C)nn(C)c2C)c2ccccc2)n1
InChIKey: HKDWSIDOTZLSEN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.67, ALogP 5.71, HBA 7, HBD 1, PSA 90.52, QED 0.28
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)NC2CC2)c2ccccc2)n1
InChIKey: URSMRQBFOIJSLC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 411.59, ALogP 5, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2nnn[nH]2)n1
InChIKey: XDIKYYFOVGUYKR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.73, ALogP 6.12, HBA 8, HBD 2, PSA 127.16, QED 0.2
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: OPRAXYJALAOQTO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.73, ALogP 7.65, HBA 3, HBD 1, PSA 66.48, QED 0.27
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: SRGBWTBSEORGCM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 376.42, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): S=C(NC1CCCCC1)Sc1ccc2ccccc2c1
InChIKey: FAGNRWAUCUVLAD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.48, ALogP 5.14, HBA 2, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): N=C(NCCCN1CCCC1)NCc1ccccc1
InChIKey: UCRRGRFNZDMKLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 260.38, ALogP 1.79, HBA 2, HBD 3, PSA 51.15, QED 0.42
Compound (SMILES): N=C(NCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIKey: UAGFAWSWGVBOFP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 294.83, ALogP 2.44, HBA 2, HBD 3, PSA 51.15, QED 0.43
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: RIUOTNIKARJYGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 346.56, ALogP 3.58, HBA 2, HBD 3, PSA 51.15, QED 0.36
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Cl)cc21
InChIKey: XEAADXLKWPGODO-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 210.71, ALogP 2.05, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(Cc4ccccc4)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: HMRDIUPRZAHDHF-YQYNSTMXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 462.68, ALogP 5.68, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): CSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: MBDXWHFBIOEOHU-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 222.36, ALogP 2.12, HBA 3, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: ZYPZBXUONFYJKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 312.84, ALogP 4.04, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CCOc1ccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)cc1
InChIKey: JDHYHXHAIHIWQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.87, ALogP 4.13, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C)CC3)nc3c2ncn3C(C)C)cc1
InChIKey: UQBGQWFIFPRMQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.51, ALogP 2.78, HBA 8, HBD 1, PSA 71.34, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=CC(=O)C(C)C[C@]4(C)C3CC[C@@]21C
InChIKey: XOISNQGKACZMII-DCOFRWKMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 386.58, ALogP 4.02, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: SUEZXJZCAYSNSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 338.45, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(CC(=O)O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: KEDFPNVIMRWWGW-YMYWZCFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 430.59, ALogP 3.57, HBA 4, HBD 1, PSA 77.92, QED 0.72
Compound (SMILES): CCC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)N(CC)CC)[C@@]2(C)CCC1=O
InChIKey: JUWFKXUAXIZLAM-YMYWZCFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.61, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c(OC)c1
InChIKey: VBADJXNDTCDGBR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.46, ALogP 3.49, HBA 4, HBD 2, PSA 62.83, QED 0.82
Compound (SMILES): O=S(=O)(NCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIKey: XIVFBKSCKVFFIX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.87, ALogP 1.75, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(Cl)cc21
InChIKey: OKTLNQVSINRJKA-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 228.7, ALogP 2.19, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Clc1cc2c(c(-c3ccccc3Cl)c1)N1CCNCCC1C2
InChIKey: PJATZGLSONELKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 333.26, ALogP 4.38, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): COc1cc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1
InChIKey: DMRBCCZUHPEICK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.48, ALogP 3.03, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: HLAXVRCVRGPXSI-ZDUSSCGKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki ~ 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 338.19, ALogP 3.42, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): Oc1ccc(C[C@H]2CCCN2CCCCCCN2CCC[C@@H]2Cc2ccc(O)c(O)c2)cc1O
InChIKey: VQJOREUOQIWUDM-DNQXCXABSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat striatal membranes using [3H]SCH-23390
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.64, ALogP 4.78, HBA 6, HBD 4, PSA 87.4, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OC[C@H]4CO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: MRMVSXBCKQGIRC-LDYNJOKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 399.49, ALogP 1.74, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): CCCCN1CCCC1Cc1ccc(O)c(O)c1
InChIKey: KPEGJUMHLTXVJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat striatal membranes using [3H]SCH-23390
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 249.35, ALogP 2.9, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.[K+]
InChIKey: ADJDSKWTIYUCDV-UHFFFAOYSA-M
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.7, ALogP 4.76, HBA 7, HBD 3, PSA 130.39, QED 0.28
Compound (SMILES): COc1ccccc1CC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: FSSMCNONYPJAGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 338.45, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCCCCCCCCCCCc1nnn(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1
InChIKey: QXWSEXZUXWGOBK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 531.79, ALogP 8.61, HBA 5, HBD 1, PSA 72.7, QED 0.18
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: TUTIDSUIVVDLTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound tested for binding affinity towards sigma 1 receptor in quinea pig brain membranes using [3H](+)-pentazocine as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 2.42, HBA 4, HBD 3, PSA 72.8, QED 0.73
Compound (SMILES): N=C(NCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIKey: ICUGLXSIMKVRFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 308.86, ALogP 2.48, HBA 2, HBD 3, PSA 51.15, QED 0.41
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIKey: RTXRXZSVISGTAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 322.88, ALogP 3.22, HBA 2, HBD 3, PSA 51.15, QED 0.39
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: NZUFHNXGURICPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 462.58, ALogP 0.06, HBA 9, HBD 3, PSA 164.45, QED 0.45
Compound (SMILES): CCSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: ZATISPXVUJXJRK-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 236.38, ALogP 2.51, HBA 3, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): C[C@H](N)Cn1ccc2ccc(F)cc21
InChIKey: WZMZEXSQEAPONX-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity of compound towards 5-hydroxytryptamine 2C receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78