lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS/C(S)=N/N=C(\C)c1ccccn1
InChIKey: IFRMECQLFGLWCS-YRNVUSSQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 225.34, ALogP 2.45, HBA 4, HBD 1, PSA 37.61, QED 0.36
Compound (SMILES): CCCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: UAIUAJRUOCAUGH-RFEFPYPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for its binding affinity against CHO cells transfected with cloned human Opioid receptor mu 1 by displacing [3H]DAMGO
Measurement: Ki = 219.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.71, ALogP 4.87, HBA 5, HBD 5, PSA 104.6, QED 0.21
Compound (SMILES): CCCc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(CCC)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1
InChIKey: PJOMOXITHVFIDP-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 700.89, ALogP 5.89, HBA 7, HBD 6, PSA 173.41, QED 0.09
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(C#N)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: QDNRBEZMGFFAEF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 412.42, ALogP 3.27, HBA 4, HBD 1, PSA 85.56, QED 0.72
Compound (SMILES): CCc1nnc2c(N)nc3cc(OC)ccc3n12
InChIKey: BKXFREWVIYPFIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 243.27, ALogP 1.43, HBA 6, HBD 1, PSA 78.33, QED 0.74
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: CTAHPXXZSACISG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.47, ALogP 3.19, HBA 4, HBD 3, PSA 114.86, QED 0.43
Compound (SMILES): S=C(NCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: QXUWGMKTSYHKJQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 274.39, ALogP 1.66, HBA 2, HBD 3, PSA 52.74, QED 0.7
Compound (SMILES): S=C(NCCc1c[nH]cn1)NCc1ccccc1
InChIKey: MLWQZBVRIPGENZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.37, ALogP 1.62, HBA 2, HBD 3, PSA 52.74, QED 0.72
Compound (SMILES): S=C(NCCc1c[nH]cn1)NC1CCCCC1
InChIKey: VTOSZEZIVREOGU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.39, ALogP 1.75, HBA 2, HBD 3, PSA 52.74, QED 0.71
Compound (SMILES): C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: SPQYFKZBWJXPTC-VBDFFWHESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CCc1nnc2c(N(C)C)nc3ccccc3n12
InChIKey: KXJJKKIOVZHZQY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 241.3, ALogP 1.91, HBA 5, HBD 0, PSA 46.32, QED 0.69
Compound (SMILES): CC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: LEIWUALXUKRPTD-ODKAITLMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 300.49, ALogP 5.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: FACSJNDEAKXXDF-LHCCWGHRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 314.51, ALogP 5.93, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCCCCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: ULWNKRZBEQGCRF-XYGTZWRJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 384.65, ALogP 7.89, HBA 1, HBD 0, PSA 17.07, QED 0.32
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCCc1ccccc1
InChIKey: RNYUSTKTABQRQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 316.47, ALogP 2.83, HBA 2, HBD 3, PSA 52.74, QED 0.49
Compound (SMILES): CN1CCN=C1Cc1ccccc1
InChIKey: FGIHSZXDNYRAKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 1.57, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): C[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: SNJUIXSSEIVANC-SSSDRFAOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 288.48, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Nc1nc2cc(Cl)c(Cl)cc2n2cnnc12
InChIKey: LMPINAMNRAFWTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.16, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCc1ccccc1
InChIKey: QCWLBUKJAUNWKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.45, ALogP 2.79, HBA 2, HBD 3, PSA 52.74, QED 0.52
Compound (SMILES): CC(C)/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: UAYXBBUWDZDWLR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.4, ALogP 2.41, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Oc1cccc(CC2=NCCN2)c1
InChIKey: QBBBSOPIFBAPMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 3735 nM (pChEMBL 5.429999828338623)
Descriptors: MW 176.22, ALogP 0.94, HBA 3, HBD 2, PSA 44.62, QED 0.7
Compound (SMILES): COc1cccc(CC2=NCCN2)c1
InChIKey: CHANOIREVPUIDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 190.25, ALogP 1.24, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): Cc1ccc(O)c(C)c1CC1=NCCN1
InChIKey: ANMXEGLLNMUMKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 5785 nM (pChEMBL 5.239999771118164)
Descriptors: MW 204.27, ALogP 1.55, HBA 3, HBD 2, PSA 44.62, QED 0.77
Compound (SMILES): CCc1nnc2c(NC(C)C)nc3cc(F)ccc3n12
InChIKey: VGQUZCNFGRAFIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 273.31, ALogP 2.8, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(=O)O[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: OVURERDJMLXMHG-FLSWPYJUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CC12CCC3C(C[C@@H](O)C4=CCCCC43C)C1CCC2=O
InChIKey: UPJODXGWEXHPEK-KTSZXUFWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCc1nnc2c(NC(C)C)nc3cc(Cl)c(Cl)cc3n12
InChIKey: DSUJQNZJHHBYPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.22, ALogP 3.97, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCc1nnc2c(NC(C)C)nc3ccc(Cl)cc3n12
InChIKey: JORCMIACBHYGGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 289.77, ALogP 3.31, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: OVURERDJMLXMHG-VILDCMJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): Cn1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: IDBIFFKSXLYUOT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 430.47, ALogP -0.91, HBA 7, HBD 8, PSA 208.93, QED 0.19
Compound (SMILES): CCc1nnc2c(N)nc3cc(F)ccc3n12
InChIKey: UBCHLWDWSDZNGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 231.23, ALogP 1.56, HBA 5, HBD 1, PSA 69.1, QED 0.69
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3n2C)N=C(c2ccccc2)c2ccccc21
InChIKey: LORMCGPDRBOOEU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.49, ALogP 3.75, HBA 4, HBD 1, PSA 66.7, QED 0.55
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccccc2Br)N=C(c2ccccc2F)c2ccccc21
InChIKey: QOBSCDLYMYAIFX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.31, ALogP 4.16, HBA 3, HBD 1, PSA 61.77, QED 0.63
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: NSEQNLMYAPFUCS-MOSVSYJFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1627.69
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JDWHHFQLXIBCGA-GCZQCMBXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1169.44
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-OYJGHGMNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1079.32
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: MMVFGIYZPKSYRV-OIDHKYIRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 703.82, ALogP 5.36, HBA 7, HBD 3, PSA 154.47, QED 0.16
Compound (SMILES): CCc1nnc2c(N)nc3cc(Cl)ccc3n12
InChIKey: FHKCJENTVHZIGM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 247.69, ALogP 2.08, HBA 5, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): CC(C)/N=C(\S)NCCc1c[nH]cn1
InChIKey: PWXPCKRHHJECRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.32, ALogP 1.24, HBA 2, HBD 3, PSA 53.07, QED 0.4
Compound (SMILES): CCC/N=C(\S)NCCc1c[nH]cn1
InChIKey: XIIWYFWSFFWXNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 212.32, ALogP 1.24, HBA 2, HBD 3, PSA 53.07, QED 0.39
Compound (SMILES): CC/N=C(\S)NCCc1c[nH]cn1
InChIKey: SJGKVZDIDVBOJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.29, ALogP 0.85, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): C/N=C(\S)NCCc1c[nH]cn1
InChIKey: MRRGISSXOKOWTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 184.27, ALogP 0.46, HBA 2, HBD 3, PSA 53.07, QED 0.36
Compound (SMILES): CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: LEIWUALXUKRPTD-ORKKWDGISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 300.49, ALogP 5.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NOC(=O)COc4ccc5nc6c(cc5c4)Cn4c-6cc5c(c4=O)COC(=O)C5(O)CC)cn3COC)cn2COC)cn1COC
InChIKey: SWIKPKGMWWHQJE-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 3882 nM (pChEMBL 5.409999847412109)
Descriptors: MW 922.9, ALogP 3.93, HBA 20, HBD 4, PSA 255.96, QED 0.05
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2cc(NOC(=O)COc3ccc4nc5c(cc4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)cn2COC)cn1COC
InChIKey: YUZGQRHETITHDY-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 770.75, ALogP 3.27, HBA 17, HBD 3, PSA 212.7, QED 0.08
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)ONc4cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCN(C)C)n(COC)c6)n(COC)c5)n(COC)c4)ccc3nc2-1
InChIKey: AAXCOPGVVQUERM-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 11918 nM (pChEMBL 4.920000076293945)
Descriptors: MW 979.02, ALogP 3.43, HBA 20, HBD 5, PSA 262, QED 0.04
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: QJGLJQLSDWKUHQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.86, ALogP 3.95, HBA 3, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)Nc1ccccc1
InChIKey: HRUKGSUDZFJISC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 288.42, ALogP 3.11, HBA 2, HBD 3, PSA 52.74, QED 0.54
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NC1CCCCC1
InChIKey: KUPSNGBUPNAIBJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 294.47, ALogP 2.92, HBA 2, HBD 3, PSA 52.74, QED 0.53
Compound (SMILES): CO[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: BBWNGNWLDMFXAW-SKQDGYSZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 302.46, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): c1ccc2c(c1)nc(N1CCCC1)c1nncn12
InChIKey: ZWDYHQGLCPITRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 239.28, ALogP 1.88, HBA 5, HBD 0, PSA 46.32, QED 0.65
Compound (SMILES): CCCN(CCC)c1nc2ccccc2n2cnnc12
InChIKey: QSBXMSXWWDRENW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 269.35, ALogP 2.9, HBA 5, HBD 0, PSA 46.32, QED 0.71
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: DVXQLDHXZVJSHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 380.43, ALogP 2.44, HBA 7, HBD 2, PSA 101.28, QED 0.55
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)O)ccc3nc2-1
InChIKey: YKGINDQWHIJLIN-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 422.39, ALogP 1.54, HBA 8, HBD 2, PSA 127.95, QED 0.47
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(I)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: KWYHFHAIKHYSHF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 513.31, ALogP 4, HBA 3, HBD 1, PSA 61.77, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: KQQMQTXLAKMJCT-PVCWFJFTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 537.62, ALogP 4.54, HBA 5, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSC[C@@H](C(=O)O)NC1=O
InChIKey: GCLWZDVCIUHXSH-JOXPAQKRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: Compound was tested for the inhibition of mSSTR2b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 900.07, ALogP -0.23, HBA 11, HBD 11, PSA 299.96, QED 0.07
Compound (SMILES): CCCn1nc(Cc2ccccc2)nc1[C@@H]1OC(C(=O)OC(c2ccccc2)c2ccccc2)=C[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O
InChIKey: RQYULXQAINHIMD-ABAVYFCKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A virus sialidase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 665.79, ALogP 5.96, HBA 9, HBD 2, PSA 133.67, QED 0.19
Compound (SMILES): CCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: XMTVISLAECGBLA-FDAXKOGNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.57, ALogP 6.71, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CC12CCC3C(C[C@H](O)C4=CCCCC43C)C1CCC2=O
InChIKey: UPJODXGWEXHPEK-GXXLBWDJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: QPWLPAJYJGUKSR-ABHVLBICSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 316.53, ALogP 5.73, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CC(C)(C)Nc1nc2ccccc2n2cnnc12
InChIKey: QXCQLCMMXQKHKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 241.3, ALogP 2.49, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): CN1C(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21
InChIKey: RRZKRPHYMGDLBB-ZZHFZYNASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 530.6, ALogP 4.22, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: OAAIQFQHSUFGKD-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 399.88, ALogP 5.22, HBA 2, HBD 2, PSA 57.25, QED 0.49
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccncc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: QIYKLIYPNRHSLH-ATAZIPLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 643.85, ALogP 2.39, HBA 9, HBD 3, PSA 141.17, QED 0.34
Compound (SMILES): Cc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1
InChIKey: SOOOSYDXKDTIDX-OXMBMXHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease enzyme.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 657.88, ALogP 2.7, HBA 9, HBD 3, PSA 141.17, QED 0.33
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: YWEKANQISOCZCJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.46, ALogP 3.64, HBA 3, HBD 3, PSA 86.35, QED 0.48
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccccc2)n1
InChIKey: CQHOSPMLVTXHPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.35, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZNRGSYNQOLEMKF-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A virus sialidase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.45, ALogP 0.67, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CC(C)c1ccc(CC2=NCCN2)cc1
InChIKey: CTTYEEFCHQSOQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 202.3, ALogP 2.35, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CCCc1ccc(CC2=NCCN2)cc1
InChIKey: FLZCFXLRFMDTMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 202.3, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CCCCc1nnc([C@@H]2OC(C(=O)O)=C[C@H](N)[C@H]2NC(C)=O)n1CCC
InChIKey: QJOALQNGCCOIRS-NILFDRSVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A virus sialidase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.43, ALogP 0.9, HBA 7, HBD 3, PSA 132.36, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: WROBRRQODCXSOH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.49, ALogP 4.9, HBA 3, HBD 1, PSA 45.47, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: YZMKFGOLGVQGGS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.91, ALogP 5.25, HBA 3, HBD 1, PSA 45.47, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)c(O)c1
InChIKey: ZITQQXWDPRWBLK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.49, ALogP 4.61, HBA 4, HBD 2, PSA 65.7, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: UXNHLBPVNCIBGP-CCEZHUSRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.43, ALogP 3.77, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(Br)cn34)n2)cc1
InChIKey: IPEFCZXLMNGAFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 503.38, ALogP 3.22, HBA 8, HBD 2, PSA 110.51, QED 0.36
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2ncc(Sc3ccccc3)c(-c3cnc4ccccn34)n2)cc1
InChIKey: WZVCLSLYOBRFOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.65, ALogP 4.61, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): CCc1nnc2c(NC)nc3ccccc3n12
InChIKey: MRUIYPXWAQFKJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 227.27, ALogP 1.88, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): c1ccc(-c2ccc(CC3=NCCN3)cc2)cc1
InChIKey: QZQWOXMRSZUXFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.32, ALogP 2.9, HBA 2, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): CO/C(=C\c1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)/C=C/c2c[nH]cn2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: YKXZBOLWPFOSEE-BCHAQARBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from Adenosine A1 receptor of rat cortical membranes
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 593.62, ALogP 2.32, HBA 14, HBD 3, PSA 189.59, QED 0.14
Compound (SMILES): C[C@@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: SNJUIXSSEIVANC-UBUPRVBRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 288.48, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CCCCCCCC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: UYZADDOVTMAOQB-SUAWPXJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 386.66, ALogP 7.68, HBA 1, HBD 1, PSA 20.23, QED 0.35
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: SHENOGWSAMAHGR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.52, ALogP 4.42, HBA 3, HBD 3, PSA 86.35, QED 0.42
Compound (SMILES): CCCCC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: PFMMKGGPOLDMEE-XRMCMGSZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 344.58, ALogP 6.51, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): O=C(Cc1cccc2sccc12)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: CAFYKLIWFRJEES-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.5, ALogP 4.51, HBA 4, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(Cl)cc(Cl)c1
InChIKey: LVEWJRZGWWMKKI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.29, ALogP 4.54, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: VGNCIAITODSZQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 287.33, ALogP 3.53, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: NKORVPQBJCGYEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 366.41, ALogP 2.18, HBA 7, HBD 2, PSA 115.27, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: ZCPXMSKVNOHEFZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 4.18, HBA 4, HBD 2, PSA 71.49, QED 0.51
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cnccn1
InChIKey: YENFXWWANAWKKS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 2.02, HBA 5, HBD 2, PSA 96.34, QED 0.75
Compound (SMILES): CNCCc1c(C)cc(C(C)(C)C)cc1C
InChIKey: YSRCUCIAZSUCOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.37, ALogP 3.36, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UXUHFYAAKVDWBE-BWBQVKFQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 928.06, ALogP -0.56, HBA 10, HBD 12, PSA 363.86, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: ZHFBHJALAOQGNU-ZPRVLUMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 985.12, ALogP -1.44, HBA 11, HBD 13, PSA 392.96, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PYBMRTRMVZCBQQ-KZTMAIBYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 1309.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAKZWGDSQCKJTJ-IJSCXIAKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 1450.62
Compound (SMILES): Nc1nc2ccc(F)cc2n2c(O)nnc12
InChIKey: NYXCDEFFZPTEHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 219.18, ALogP 0.7, HBA 6, HBD 2, PSA 89.33, QED 0.58
Compound (SMILES): COc1nnc2c(NC(C)C)nc3ccc(F)cc3n12
InChIKey: QRMWIUREQBQJKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 275.29, ALogP 2.25, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: OXVVQYCKEAJWFA-QVCGFCSKSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1051.25
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: ZHHAIZPGQINLRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]-CHA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 330.18, ALogP 3.83, HBA 5, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): CCc1nnc2c(N)nc3ccc(Cl)cc3n12
InChIKey: VLKAKCXKBAUGAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 247.69, ALogP 2.08, HBA 5, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): CCc1nnc2c(N)nc3ccccc3n12
InChIKey: OCIBVLGWPDAOAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 213.24, ALogP 1.42, HBA 5, HBD 1, PSA 69.1, QED 0.66
Compound (SMILES): CC(C)CNCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SUEXNHSBUXCNEQ-XOLVXVQESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1499.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RAVOOBQCBYHXBB-YEPYAHIISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1185.44
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: GYAXOXYXFASSKI-QWFOSTMXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1433.72
Compound (SMILES): Cc1nnc2c(N3CCCC3)nc3ccccc3n12
InChIKey: ABSOKPVCKVXBCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 253.31, ALogP 2.19, HBA 5, HBD 0, PSA 46.32, QED 0.67
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1c1nc(Cc2ccccc2)no1
InChIKey: GUXLJMOGJPRATK-NILFDRSVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A virus sialidase
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 358.35, ALogP 0.53, HBA 7, HBD 3, PSA 140.57, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1NC(=O)C(O)c1ccccc1
InChIKey: GIEFIYDVZICVLM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 2.79, HBA 4, HBD 3, PSA 90.79, QED 0.63
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ncc2ccccc2n1
InChIKey: SCTXRBJBGWMYOT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.42, ALogP 3.31, HBA 5, HBD 2, PSA 96.34, QED 0.53
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(-c3cnc4ccccn34)n2)cc1
InChIKey: UZJYCYQPNHWZHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 503.38, ALogP 3.22, HBA 8, HBD 2, PSA 110.51, QED 0.36
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(Cl)cc1
InChIKey: OYFZQSPLHJMXQM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.83, ALogP 4.02, HBA 3, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): Cc1cc(C)c(CC2=NCCN2)c(C)c1
InChIKey: DUHARNKZLBMPBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 202.3, ALogP 2.16, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): CC[C@@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: VTGGNLFKRWMFCH-YXHAKOJRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 302.5, ALogP 5.34, HBA 1, HBD 1, PSA 20.23, QED 0.65