lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7a receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7a receptor expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7a receptor expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7a receptor expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7a receptor expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1
InChIKey: ZIGBEENSXYZRST-WQLSENKSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 42130 nM (pChEMBL 4.380000114440918)
Descriptors: MW 427.3, ALogP 3.3, HBA 5, HBD 1, PSA 88.74, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 4049.53
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CBDBSQHFOYMVSD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [35S]GTP-gamma-S from human S1P5 receptor expressed in CHO cells
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): CN(C)CCC(Oc1ccc(Cl)c(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZTNPNIPEXVPGCQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 465.47, ALogP 6.32, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: ZYALYWXELCWDBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.62, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: XYYGFCDTBHAUSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.6, ALogP 4.09, HBA 5, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: PILHXMMEJPSZLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-6XHis-VEGFR2 by HTRF method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.92, ALogP 4.65, HBA 5, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CASSAPBDIVDPCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.54, ALogP 6.19, HBA 6, HBD 4, PSA 153.34, QED 0.18
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: NNKWTFPUEFVMKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human cloned D2 receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity at adrenergic beta 1 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity at adrenergic beta 1 receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity at adrenergic beta 1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity at adrenergic beta 1 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity at adrenergic beta 1 receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1
InChIKey: ZIGBEENSXYZRST-WQLSENKSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.3, ALogP 3.3, HBA 5, HBD 1, PSA 88.74, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human NPYY5 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 4049.53
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CBDBSQHFOYMVSD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: ZYALYWXELCWDBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.62, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: XYYGFCDTBHAUSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.6, ALogP 4.09, HBA 5, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 18356.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: PILHXMMEJPSZLL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant GST-Tie2 by HTRF method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.92, ALogP 4.65, HBA 5, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: NNKWTFPUEFVMKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human cloned D2 receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human cloned D2 receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human cloned D2 receptor expressed in CHO cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human cloned D2 receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human cloned D2 receptor expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1
InChIKey: ZIGBEENSXYZRST-WQLSENKSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.3, ALogP 3.3, HBA 5, HBD 1, PSA 88.74, QED 0.76
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1
InChIKey: DLASHKPJUVPKQY-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 341.38, ALogP 4.7, HBA 2, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPYY4 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 4049.53
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: ZYALYWXELCWDBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 428.62, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: XYYGFCDTBHAUSN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine uptake in human NET expressed in MDCK cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 412.6, ALogP 4.09, HBA 5, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGlu5 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: PILHXMMEJPSZLL-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 433.92, ALogP 4.65, HBA 5, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in CHO cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1
InChIKey: ZIGBEENSXYZRST-WQLSENKSSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 427.3, ALogP 3.3, HBA 5, HBD 1, PSA 88.74, QED 0.76
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1
InChIKey: DLASHKPJUVPKQY-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.38, ALogP 4.7, HBA 2, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPYY2 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 4049.53
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: ZYALYWXELCWDBL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine uptake in human NET expressed in MDCK cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 428.62, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: XYYGFCDTBHAUSN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-uptake in human DAT expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.6, ALogP 4.09, HBA 5, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGlu5 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at rat 5HT1A receptor
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at rat 5HT1A receptor
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1
InChIKey: ZIGBEENSXYZRST-WQLSENKSSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 14140 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.3, ALogP 3.3, HBA 5, HBD 1, PSA 88.74, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human NPYY1 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 4049.53
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: ZYALYWXELCWDBL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-uptake in human DAT expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.62, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 4049.53
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 162.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11863.8 nM (pChEMBL 4.929999828338623)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52