lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC(O)CC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIKey: MKVUXIPUESAOLW-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.67, ALogP 0.39, HBA 8, HBD 5, PSA 177.61, QED 0.23
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2cccc3c2Cc2ccccc2-3)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: HZVFDFBSGDKBHI-DLTIGGJNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 612.73, ALogP 4, HBA 6, HBD 5, PSA 145.86, QED 0.16
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2ccc(F)cc2F)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: CZDLRFFDOLPTCL-IMSXRSKXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 560.6, ALogP 2.7, HBA 6, HBD 5, PSA 145.86, QED 0.26
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Binding constant for MAP4K5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): N=C(Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1
InChIKey: AVQPONGBTMAVBP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 311.39, ALogP 5.45, HBA 1, HBD 3, PSA 47.91, QED 0.34
Compound (SMILES): Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)CSC2
InChIKey: HMHQWJDFNVJCHA-BTZKOOKSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 641.66, ALogP -3.35, HBA 13, HBD 9, PSA 278.15, QED 0.13
Compound (SMILES): COc1cc(N)c(I)cc1C(=O)NC1CN2CCC1CC2
InChIKey: FZPKLJVFRJJYHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was tested in vitro for its antagonistic activity against 5-hydroxytryptamine 3 receptor in rat CNS.
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 401.25, ALogP 1.71, HBA 4, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): COc1c(I)cc(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2
InChIKey: CMTZEWBUSASFDG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was tested in vitro for its antagonistic activity against 5-hydroxytryptamine 3 receptor
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 420.68, ALogP 2.78, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2ccccn2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIKey: HNLAFIYYYXHJFP-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 548.64, ALogP 1.44, HBA 8, HBD 5, PSA 179.06, QED 0.25
Compound (SMILES): Cc1ccc(-c2nc(S)nc(O)c2C#N)cc1
InChIKey: KWPORPUTWFECTQ-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 243.29, ALogP 2.32, HBA 5, HBD 2, PSA 69.8, QED 0.6
Compound (SMILES): Clc1ccc(NCCCNCC2CCc3ccccc3O2)nn1
InChIKey: UOBLDBABGSURQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.84, ALogP 2.92, HBA 5, HBD 2, PSA 59.07, QED 0.76
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNc1cnccn1)O2
InChIKey: AYEIBIYQJYHJIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.39, ALogP 2.26, HBA 5, HBD 2, PSA 59.07, QED 0.77
Compound (SMILES): CCCCCC[C@H]1C(=O)N[C@H](C(=O)NC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: MTBJWVRZEFKYMZ-AABGKKOBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.55, ALogP 2.34, HBA 5, HBD 4, PSA 116.76, QED 0.3
Compound (SMILES): O=C(CC1CCN(CC(=O)N2CCOCC2)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIKey: YCRWTAAJDYJPGL-WJOKGBTCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into His6-H-Ras-CVLS by farnesyl transferase
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 722.95, ALogP 5.69, HBA 5, HBD 0, PSA 65.98, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2ccccc2C(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CCSNUTWWOMOIBR-GSPXPSQGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 902.03, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAIHKNYZIMVIIW-GSPXPSQGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 904.05, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
InChIKey: GJRZCFOMLZOBHT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory concentration against trypanothione reductase was determined
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 492, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YQTAOHSPORUWMC-WUVHBKSUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 594.71, ALogP 6.04, HBA 7, HBD 2, PSA 117.3, QED 0.18
Compound (SMILES): CC(C)C1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1
InChIKey: OXDMFICMRHFYME-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 649.84, ALogP 6.18, HBA 6, HBD 3, PSA 130.6, QED 0.12
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCCN2CCCCC2)c2c1CCO2
InChIKey: QBZBLRJAZOSJRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 323.82, ALogP 2.07, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: RLVXKBWSOQJYMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 365.91, ALogP 3.1, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CC(C)c1ccccc1/N=C(\N)Nc1cccc2ccccc12
InChIKey: LHBMOPFCGDEOQX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 303.41, ALogP 5.02, HBA 1, HBD 2, PSA 50.41, QED 0.53
Compound (SMILES): CC(OCc1ccccc1)[C@@H](NS(C)(=O)=O)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: FBLCORIGBOTKPH-KHMGXFTDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.52, ALogP 1.44, HBA 5, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): CCCC[N+]12CCC(CC1)[C@H](NC(=O)c1cc(Cl)c(N)c3c1OCC3)C2.[Br-]
InChIKey: DRSOPXDHNPRCPL-RUQHVANUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 378.92, ALogP 3, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): Nc1c(Cl)cc(C(=O)O[C@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: QUSHSFRRPJRJKS-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 322.79, ALogP 2.11, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: SIONIAMBCVIBOB-GSPCLOLRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 548.68, ALogP 1.72, HBA 7, HBD 5, PSA 155.09, QED 0.24
Compound (SMILES): CNC(=O)[C@@H]1CCc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: CFUYAVWBVRZFLA-OTWHNJEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNc1ccncn1)O2
InChIKey: UXYGJIVNFBVSQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.39, ALogP 2.26, HBA 5, HBD 2, PSA 59.07, QED 0.77
Compound (SMILES): CC(C)CC(N)C=O
InChIKey: ZOFRRNUENOHELM-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 115.18, ALogP 0.56, HBA 2, HBD 1, PSA 43.09, QED 0.55
Compound (SMILES): c1ccc(NCCCNCC2CCc3ccccc3O2)nc1
InChIKey: BHFRJLAPJAERKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.4, ALogP 2.87, HBA 4, HBD 2, PSA 46.18, QED 0.77
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2
InChIKey: HBRJBAGDRHEREJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 288.39, ALogP 0.91, HBA 5, HBD 3, PSA 57.68, QED 0.68
Compound (SMILES): Nc1c(Cl)cc(C(=O)OCCN2CCCCC2)c2c1CCO2
InChIKey: QERVNKHJBLSIHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 324.81, ALogP 2.5, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: IXXTXCSTYLTTPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 366.89, ALogP 3.53, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: ASPBFSRVAPVCDU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.76, ALogP 3.7, HBA 4, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): CN(C(=N)N(c1ccccc1)c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: AKEBYRRJXWLQGY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.51, ALogP 7.2, HBA 1, HBD 1, PSA 30.33, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: XTLYDYMVKAGVIN-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): O=c1c(CCCOc2cccc(CO)c2)c(O)oc2ccccc12
InChIKey: HVTLPCPFJJKTDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.35, ALogP 3, HBA 5, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YXJFPVFZYQAHPA-ZZTWKDBPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was evaluated for agonist activity against B1 receptor in rat ileum longitudinal smooth muscle
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 845.1, ALogP 0.67, HBA 10, HBD 10, PSA 310.68, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIKey: RWNBBYLXHVHOBL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.43, ALogP 4.84, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIKey: BNJPDXSGSITYAN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 338.47, ALogP 4.88, HBA 2, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): Nc1c(Cl)cc(C(=O)O[C@@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: QUSHSFRRPJRJKS-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 322.79, ALogP 2.11, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cccc2c1OCC2
InChIKey: KFFIHMWULIQCHP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 272.35, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NC(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: SUBBKQHMZJMXGH-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.55, ALogP 2.19, HBA 5, HBD 4, PSA 116.76, QED 0.42
Compound (SMILES): NC(=O)CN1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: QDYHAAJQNSIFDZ-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into His6-H-Ras-CVLS by farnesyl transferase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 652.86, ALogP 5.32, HBA 4, HBD 1, PSA 79.53, QED 0.47
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNC1=NCCCC1)O2
InChIKey: KBUPSGWETRVTGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.43, ALogP 2.53, HBA 4, HBD 2, PSA 45.65, QED 0.79
Compound (SMILES): CCN(CC)C(=O)CN1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: LLCGVIGFFQPTGW-WJOKGBTCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into His6-H-Ras-CVLS by farnesyl transferase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 708.97, ALogP 6.7, HBA 4, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): c1cnc(NCCCNCC2CCc3ccccc3O2)nc1
InChIKey: UBKPEZPIHJFKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 298.39, ALogP 2.26, HBA 5, HBD 2, PSA 59.07, QED 0.77
Compound (SMILES): N#CCC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: XERHITVNXGBWSR-MUUNZHRXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Hras Farnesyl protein transferase (FPT)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 662.85, ALogP 6.27, HBA 4, HBD 0, PSA 77.3, QED 0.39
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1
InChIKey: JEZMYAZTGNMODX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 621.78, ALogP 5.68, HBA 6, HBD 3, PSA 130.6, QED 0.14
Compound (SMILES): c1ccc2c(c1)NCC(CNCCCNC1=NCCCN1)O2
InChIKey: ZGEVFWPCYPHMFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 0.78, HBA 6, HBD 4, PSA 69.71, QED 0.58
Compound (SMILES): CCCC[N+]12CCC(CC1)[C@@H](NC(=O)c1cc(Cl)c(N)c3c1OCC3)C2.[Br-]
InChIKey: DRSOPXDHNPRCPL-LXHQAAJQSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.92, ALogP 3, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)O2
InChIKey: VCIKPQPFJYKGHA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 280.75, ALogP 3.16, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)cc1)O2
InChIKey: UNNABHWRKRTYKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 264.3, ALogP 2.65, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COc1c(C(=O)N[C@@H]2CN3CCC2CC3)cc(Cl)c(N)c1I
InChIKey: ORXSRBCOMNTIRE-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was tested for its binding affinity towards 5-hydroxytryptamine 3 receptor
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 435.69, ALogP 2.36, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: GKPXSGPDRIUIAD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.36, ALogP 1.92, HBA 5, HBD 1, PSA 98.93, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@H](O)CCC/C=N/O
InChIKey: YJXFWWJYVYDIHW-OOQWANPTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase was evaluated in human polymorphonuclear leukocytes stimulated by calcium ionophore A-23187 for formation of 5-HETE
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.46, ALogP 5.17, HBA 3, HBD 2, PSA 52.82, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)cc2c1OCC2
InChIKey: NYNPDVHTKWVOLU-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 306.79, ALogP 2.1, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(F)(F)F)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: PNLMWJPYDPWVER-KSZLIROESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.49, ALogP 2.35, HBA 5, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: GGTLFMVYGXEWLQ-YAOOYPAMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 582.7, ALogP 2.15, HBA 7, HBD 5, PSA 155.09, QED 0.22
Compound (SMILES): CNC(=O)[C@@H]1CCCc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: LKMAUWKMMZAHHV-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccncc2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIKey: GIAZVRZDQRZKPP-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.59, ALogP 2.32, HBA 7, HBD 4, PSA 149.96, QED 0.36
Compound (SMILES): COC(=O)CNC(=O)C(=O)OC
InChIKey: BNJOZDZCRHCODO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 175.14, ALogP -1.55, HBA 5, HBD 1, PSA 81.7, QED 0.41
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]c2c1CCCC2
InChIKey: NQIZOXPPUYQOQV-QNGOZBTKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.49, ALogP 5.07, HBA 2, HBD 3, PSA 82.19, QED 0.51
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1ccccc1)NC[C@@H](N)CS
InChIKey: LPXFKFJILUUIHP-ZXJUBJKJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of post-translational processing of v-Ras protein in NIH3T3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.76, ALogP 2.16, HBA 8, HBD 4, PSA 96.69, QED 0.19
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NC2CCC2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: PSPAJXODHHKXFE-BDTNDASRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.61, ALogP 1.46, HBA 6, HBD 5, PSA 145.86, QED 0.28
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)O2
InChIKey: WOXYISRTCDNTFN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.2, ALogP 3.27, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccccc1)O2
InChIKey: VEWNLDNSIXATRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 246.31, ALogP 2.51, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](NC(=O)C(CS)Cc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)O
InChIKey: ZNARJYBXPNSEKX-MABNFEJOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibition against angiotensin converting enzyme (ACE)
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.66, ALogP 3.18, HBA 5, HBD 4, PSA 86.71, QED 0.41
Compound (SMILES): CCCc1nc2ccn(C(C(=O)OC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YMMJJDOWCKHVBZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 587.68, ALogP 5.59, HBA 9, HBD 1, PSA 120.58, QED 0.21
Compound (SMILES): CCCCCc1nc2ccn(C(C(=O)OC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OIHSATBFUDNTBQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 615.74, ALogP 6.37, HBA 9, HBD 1, PSA 120.58, QED 0.13
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)OCC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LXVBKSYPVPSHBE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 615.74, ALogP 6.22, HBA 9, HBD 1, PSA 120.58, QED 0.16
Compound (SMILES): CCCCCOC(=O)C(c1ccccc1)n1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1=O
InChIKey: ZCZPDHRFQRSAEH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 629.77, ALogP 6.76, HBA 9, HBD 1, PSA 120.58, QED 0.1
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCN3CC4CCCN4C3)CC2)c1
InChIKey: ULXMKKGPHSIOGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.47, ALogP 2.96, HBA 4, HBD 0, PSA 12.96, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)N[C@@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: BWZIVCZPLOWYGH-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.36, ALogP 1.03, HBA 4, HBD 2, PSA 67.59, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CC3CCCN3C2)CC1
InChIKey: YWCWBHPLDXEKQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 344.5, ALogP 1.94, HBA 5, HBD 0, PSA 22.19, QED 0.78
Compound (SMILES): Cc1csc(NC(=O)[C@@H]2CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)n1
InChIKey: ISFWMMQVBDSTJV-KSZLIROESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.65, ALogP 2.69, HBA 8, HBD 4, PSA 149.96, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: QPXBSLSYKHMQGZ-XHSDSOJGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 428.53, ALogP 1.03, HBA 6, HBD 4, PSA 137.07, QED 0.39
Compound (SMILES): CNC(=O)[C@@H]1CCCCNCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: VOBIZCCABUHCMX-ZNMIVQPWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 370.49, ALogP 0.55, HBA 5, HBD 5, PSA 119.56, QED 0.37
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JZHXLYHEWUWHQL-LVYIWIAJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 632.63, ALogP 7.83, HBA 5, HBD 2, PSA 74.16, QED 0.19
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: PJMSBMNZIBDJOM-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into His6-H-Ras-CVLS by farnesyl transferase
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 702.94, ALogP 5.64, HBA 4, HBD 0, PSA 73.82, QED 0.4
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1)C(C)(C)C
InChIKey: HEWJUGKVCVZERM-RDGPPVDQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.66, ALogP 1.22, HBA 7, HBD 6, PSA 174.96, QED 0.22
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCCOC1CCCCC1
InChIKey: SUNLZCOGAOLQGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 302.37, ALogP 3.78, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): COc1ccccc1CCCCc1c(O)oc2cc(OCc3ccccc3)ccc2c1=O
InChIKey: WQRIFYAPCLXKEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.5, ALogP 5.65, HBA 5, HBD 1, PSA 68.9, QED 0.35
Compound (SMILES): Nc1ncncn1
InChIKey: KCZIUKYAJJEIQG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 96.09, ALogP -0.55, HBA 4, HBD 1, PSA 64.69, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: KKAHSDTTXJNVBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 449.52, ALogP 0.26, HBA 10, HBD 0, PSA 89.78, QED 0.43
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccc(OC)cc12
InChIKey: PZNYHHJADWUKTE-COIZRTFASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 447.54, ALogP 4.97, HBA 6, HBD 1, PSA 88.73, QED 0.42
Compound (SMILES): COc1ccc2c(O)c(CCCCc3ccccc3OC)c(=O)oc2c1
InChIKey: QMEBQZSYMFVDNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.4, ALogP 4.08, HBA 5, HBD 1, PSA 68.9, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: KPJZJSWNHXZALM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 433.49, ALogP 1.11, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): CCc1cccc(NC(=N)Nc2cccc3ccccc23)c1
InChIKey: WGPSCQULXAUGJM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 289.38, ALogP 4.86, HBA 1, HBD 3, PSA 47.91, QED 0.48
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21
InChIKey: WORLFHNBHSSAJQ-FQEVSTJZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 494.6, ALogP 4.05, HBA 6, HBD 1, PSA 68.5, QED 0.43
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccc(OC)cc12
InChIKey: VVOWBIVLNVPXMD-WPAOPDMSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 471.43, ALogP 6.37, HBA 4, HBD 1, PSA 45.59, QED 0.47
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccsc2)nc2ccc(OC)cc12
InChIKey: CCUUAAWNWMSJJT-SIDSPFLZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.57, ALogP 5.13, HBA 5, HBD 1, PSA 45.59, QED 0.64
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCCC(C)(C)C2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: CLTUQMSYJMRYDK-VXNXHJTFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 544.69, ALogP 2.44, HBA 6, HBD 4, PSA 137.07, QED 0.32
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(OC)cc12
InChIKey: JTIOYXKZXOONCA-MLOGORCQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 446.55, ALogP 4.79, HBA 6, HBD 1, PSA 64.05, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCC(Oc5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YIBZLEUFUQPPBJ-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.92, ALogP 0.96, HBA 11, HBD 4, PSA 138.02, QED 0.38
Compound (SMILES): COc1ccccc1CCCCc1c(O)oc2ccccc2c1=O
InChIKey: RHRVJFWYHZDIGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 324.38, ALogP 4.07, HBA 4, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CCCCc1nc2ccn(C(C(C)=O)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FJXQRXSRMPCBGO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 557.66, ALogP 5.61, HBA 8, HBD 1, PSA 111.35, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-NSKBAKJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from monkey dopamine transporter
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)O2
InChIKey: IXQQMWIAXLMOHP-GHBBCFCZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.41, ALogP 4.18, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)OC(C)C)c3cccc(Cl)c3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UVLQAMPEDCFOIG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 636.16, ALogP 6.63, HBA 9, HBD 1, PSA 120.58, QED 0.16
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)OC(C)C)c3ccccc3Cl)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MEVQTBMBYQPKCM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 636.16, ALogP 6.63, HBA 9, HBD 1, PSA 120.58, QED 0.16
Compound (SMILES): CCc1nc2ccn(C(C(=O)OC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LIJXFCGIXHNODY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 573.66, ALogP 5.2, HBA 9, HBD 1, PSA 120.58, QED 0.24
Compound (SMILES): CC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: JKENYCCSVPNHOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.33, ALogP 3.97, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): OC[C@H](NC1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: VPZGVIBJHBLZSH-UQTORGHUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 480.56, ALogP 3.56, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): CN(C(=N)Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc12
InChIKey: RFZLVCWWOQTVNH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.35, ALogP 4.23, HBA 3, HBD 2, PSA 82.26, QED 0.33
Compound (SMILES): CC(C)c1ccccc1/N=C(\N)N(C)c1cccc2ccccc12
InChIKey: MHWCTGIUQCXCOA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 317.44, ALogP 5.05, HBA 1, HBD 1, PSA 41.62, QED 0.54
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)N(C)c3ccccc3)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PNFCUMROWMPBEJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 648.77, ALogP 6.69, HBA 8, HBD 1, PSA 114.59, QED 0.17
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)N3CCCCC3)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NWNGMOPQRWXRLE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 626.77, ALogP 6.04, HBA 8, HBD 1, PSA 114.59, QED 0.2
Compound (SMILES): COc1cccc(NC(=N)Nc2cccc(OC)c2)c1
InChIKey: HNJBHSJXCZZKKY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 271.32, ALogP 3.16, HBA 3, HBD 3, PSA 66.37, QED 0.59
Compound (SMILES): CCCCc1nc2ccn(C(C(N)=O)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JWOOHGBDGJWRIR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 558.65, ALogP 4.51, HBA 8, HBD 2, PSA 137.37, QED 0.25
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)C(C)(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UFPQMGXSGYOSRF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 599.74, ALogP 6.64, HBA 8, HBD 1, PSA 111.35, QED 0.19