lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-n2nc(C)c3c(O)c4ccccc4nc32)c1
InChIKey: OWCVCTNSVLUYJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.34, ALogP 3.6, HBA 5, HBD 1, PSA 60.17, QED 0.61
Compound (SMILES): Cc1nn(-c2cccc(NCc3ccccc3)c2)c2oc3ccccc3c(=O)c12
InChIKey: OPOVOKFKFJEHDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 381.44, ALogP 5.05, HBA 5, HBD 1, PSA 60.06, QED 0.47
Compound (SMILES): CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: BGVQAXHXGFPYTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 210.71, ALogP 2.09, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: MDQWSMFPLDSLBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.46, ALogP 2.5, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(C)c1=O
InChIKey: YGBHMJNRSBKDLF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCO)cccc12
InChIKey: OLNUFXNRCJFBMZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluorescence spectrometric method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.38, ALogP 1.18, HBA 4, HBD 2, PSA 69.64, QED 0.87
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl
InChIKey: GCUYOEKSCGUNQG-LGTSYYJHSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CCCCOP(=O)(CCCCCSc1nc2ccc(OCC)cc2s1)OCCCC
InChIKey: YQCYICVVCOPQOW-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.64, ALogP 7.78, HBA 7, HBD 0, PSA 57.65, QED 0.13
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(CN(C)C)cccc23)c1C
InChIKey: LDGOBRDRWRXUKR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.45, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(NCCCC(=O)O)cccc23)c1C
InChIKey: FCVNIXAIYYEZTL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.46, ALogP 3.52, HBA 6, HBD 3, PSA 121.53, QED 0.49
Compound (SMILES): CCCC/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: UBHWPAXTEMRKMD-RRDBNTQTSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 619.65, ALogP 4.07, HBA 10, HBD 7, PSA 198.34, QED 0.05
Compound (SMILES): CCCCCC/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: LCMVJWXILHLRGD-JAVXJAORSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 647.71, ALogP 4.85, HBA 10, HBD 7, PSA 198.34, QED 0.04
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(/C=N/OCC(O)CN)c1O
InChIKey: SPEKXGXHTNOCMS-LNKIKWGQSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 335.25, ALogP -0.62, HBA 8, HBD 5, PSA 167.72, QED 0.24
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(S(C)(=O)=O)cc5)n4C)c3Cl)c2n1
InChIKey: AXVRXNVRRZNSLP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 650.58, ALogP 6.61, HBA 7, HBD 0, PSA 98.57, QED 0.17
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)cc(OC)c3)n2C)n(CCC)c1=O
InChIKey: IOYPKGGECGGACP-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): CC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: NKCRXBQSQKCSRJ-BIAFCPFJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541.56, ALogP 3.42, HBA 7, HBD 3, PSA 143.8, QED 0.26
Compound (SMILES): CC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
InChIKey: DTLRGZQUTMTPDW-BIAFCPFJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 541.56, ALogP 3.42, HBA 7, HBD 3, PSA 143.8, QED 0.26
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
InChIKey: JLGZUYXXKJJXNF-DEOSSOPVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 527.53, ALogP 2.86, HBA 7, HBD 3, PSA 143.8, QED 0.27
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)Cc5ccccc5)n4C)c3Cl)c2n1
InChIKey: YJCBXDWYTZAMBB-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 586.52, ALogP 7.4, HBA 5, HBD 0, PSA 64.43, QED 0.17
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: NOYHLVPSJIKFBF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 582.57, ALogP 3.4, HBA 10, HBD 1, PSA 146.8, QED 0.24
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)NC3CC3)c(C(=O)O)c1O)CC2
InChIKey: AERVKMGLYANSHN-LODFRUGASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 603.61, ALogP 3.44, HBA 10, HBD 7, PSA 198.34, QED 0.08
Compound (SMILES): CCC(CC)/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: PUZKQQDBYILTJP-RRDBNTQTSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 633.68, ALogP 4.46, HBA 10, HBD 7, PSA 198.34, QED 0.07
Compound (SMILES): COc1cccc2cc(-c3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)oc12
InChIKey: RKFANYZZDRIHHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 326.31, ALogP 1.38, HBA 7, HBD 1, PSA 95.05, QED 0.6
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCS(=O)(=O)c2cccs2)c1
InChIKey: ABZQZLMLBLCDJG-SOFGYWHQSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.68, ALogP 5.42, HBA 5, HBD 0, PSA 46.61, QED 0.33
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5cccs5)n4C)c3Cl)c2n1
InChIKey: DVLJKCDEXWGLEC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 578.52, ALogP 7.27, HBA 6, HBD 0, PSA 64.43, QED 0.18
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PGXOJKSLRVTJFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 397.91, ALogP 3.54, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: CTTFCMUXFFKCOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-HT 1A receptor by measuring ability to displace [3H]OH-DPAT from 5-hydroxytryptamine 1A receptor in rat striatal membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.51, ALogP 3.28, HBA 5, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): NCC(O)CON
InChIKey: UFOZXNZOYKGSQO-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 106.12, ALogP -1.8, HBA 4, HBD 3, PSA 81.5, QED 0.37
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1COc1ccccc1
InChIKey: KXSLBQUEDYJUCD-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 359.43, ALogP 3.81, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: VIXCVSNTFYSXDO-DPNDMPAOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: CAIGJHUUTQKWCL-GVXXENIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 957.1, ALogP -1.68, HBA 14, HBD 12, PSA 367.22, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: GYMQUJJDQNJGFH-RCEFDBTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 152.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)OCC)cc3)[nH]c2n(CCC)c1=O
InChIKey: MVDJCRHMFYMNMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.46, ALogP 2.32, HBA 8, HBD 1, PSA 108.21, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AOXCQJMAPNFAQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 477.52, ALogP 3.1, HBA 8, HBD 3, PSA 131.24, QED 0.32
Compound (SMILES): CC(C)(C)COP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCC(C)(C)C
InChIKey: MQMAUSZKBJVIAV-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 567.63, ALogP 8.12, HBA 4, HBD 1, PSA 64.63, QED 0.22
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)NC3CCCC3)c(C(=O)O)c1O)CC2
InChIKey: XGNJGCGWGUWNAN-RRDBNTQTSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 631.66, ALogP 4.22, HBA 10, HBD 7, PSA 198.34, QED 0.07
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCOP(=O)(O)O)C(=O)O)cc3)cnc2n1
InChIKey: OFDRKIQYYPSMTJ-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: Inhibitory constant against purified Folyl-polyglutamate synthase obtained from mouse
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 492.39, ALogP -0.12, HBA 11, HBD 7, PSA 248.79, QED 0.18
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: JJIUCKAIOZUHRX-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.31, ALogP -1.17, HBA 8, HBD 1, PSA 115.54, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3cc(OC)cc(OC)c3)[nH]c2n(CCC)c1=O
InChIKey: IFYQMQURNXKFLL-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.46, ALogP 2.89, HBA 7, HBD 1, PSA 91.14, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: XJSBEOFYVOPRCL-PKNMDTBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 769.85, ALogP -1.06, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)NC(C)(C)C)c(C(=O)O)c1O)CC2
InChIKey: UNVIUHCDIGCWQK-INRUPRTJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 619.65, ALogP 4.07, HBA 10, HBD 7, PSA 198.34, QED 0.08
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)NCC(C)C)c(C(=O)O)c1O)CC2
InChIKey: WOGZXULBHCEQBH-AOJZPQQRSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 619.65, ALogP 3.93, HBA 10, HBD 7, PSA 198.34, QED 0.07
Compound (SMILES): CC(=O)O.CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN(CC)Cc4ccc(O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: WYGPXZHLXABEOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 562.67, ALogP 3.1, HBA 9, HBD 3, PSA 134.48, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: BEQXWFPRVYMACF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 537.57, ALogP 3.49, HBA 8, HBD 1, PSA 103.66, QED 0.28
Compound (SMILES): NC(CS)c1ccc(C(=O)O)cc1
InChIKey: XMXYBQVLYKIFLI-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 197.26, ALogP 1.31, HBA 3, HBD 3, PSA 63.32, QED 0.64
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@@H]1CCCC[C@H]31
InChIKey: HMVSJZUUGDCVTI-UWVGGRQHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.33, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cnccc3CN[C@@H]1CC2
InChIKey: WYHAAMMHWQPLAP-CJNGLKHVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to Dopamine receptor D1 by using radioligand [125I]SCH-23982 in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.32, ALogP 2.04, HBA 4, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cc4c(nc3CN[C@@H]1CC2)CCCC4
InChIKey: BDRPLVMDSVQGDO-UZLBHIALSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to Dopamine receptor D1 by using radioligand [125I]SCH-23982 in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.41, ALogP 2.92, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O
InChIKey: UGAILPQNQLJXBN-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of rat recombinant adenosine receptor A2a
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 386.88, ALogP 3.54, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: NLKAWGYDEDANHI-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 372.86, ALogP 3.53, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: HXSRTRBYLJIMKP-PKNMDTBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 275.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC
InChIKey: ZBRIXVGXTYFFNW-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.58, ALogP 7.63, HBA 4, HBD 1, PSA 64.63, QED 0.19
Compound (SMILES): COc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1OC
InChIKey: YJBONLRJFJJWMY-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 356.38, ALogP 1.16, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(-c4cccs4)cc23)CC1
InChIKey: QNVFHQBBAWKLGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.42, ALogP 4.62, HBA 2, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: TTZUYLGBEOWNTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 21.09 nM (pChEMBL 7.679999828338623)
Descriptors: MW 242.32, ALogP 2.9, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CSc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: QDKLEDTZBFCGKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.39, ALogP 3.61, HBA 2, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): CC(=O)Nc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: HUNBZXAQRALIFF-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 353.38, ALogP 1.1, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2ccccc2C1
InChIKey: FVLLVXYMXQHQOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 412.57, ALogP 4.19, HBA 4, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O
InChIKey: ZEWLAZAHXZVMMY-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.35, ALogP 0.72, HBA 7, HBD 1, PSA 87.84, QED 0.71
Compound (SMILES): Cn1c(=O)c2nc(/C=C/c3cccc(N)c3)[nH]c2n(C)c1=O
InChIKey: LYKSCEVOFWRTNB-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 297.32, ALogP 0.71, HBA 6, HBD 2, PSA 98.7, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc([N+](=O)[O-])c3)n2C)n(C)c1=O
InChIKey: BCMGQGFLVPRKMC-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 341.33, ALogP 1.05, HBA 8, HBD 0, PSA 104.96, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: QDENPYNVALXSMX-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 521.53, ALogP 2.51, HBA 8, HBD 3, PSA 153.03, QED 0.33
Compound (SMILES): CCCN(CCC)CC(O)CO
InChIKey: CTSOJEIWXYRSEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 175.27, ALogP 0.46, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): Cc1cc(C#N)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIKey: MECOLUCWZLXWNX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.49, ALogP 3.34, HBA 7, HBD 0, PSA 73.87, QED 0.48
Compound (SMILES): NC(CS)CC1CCC(CC(=O)O)CC1
InChIKey: JUUKLUKHLXGEGW-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.36, ALogP 1.91, HBA 3, HBD 3, PSA 63.32, QED 0.63
Compound (SMILES): CSCCC(S)C(=O)O
InChIKey: JQFCHNQFJRJNTL-UHFFFAOYSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A4
Assay: Inhibition of arginylaminopeptidase (aminopeptidase B)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 166.27, ALogP 1.12, HBA 3, HBD 2, PSA 37.3, QED 0.61
Compound (SMILES): Cc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: QHOJNFIJAUDAJD-CXAGYDPISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to Dopamine receptor D1 by using radioligand [125I]SCH-23982 in HEK cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 282.34, ALogP 2.35, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): Clc1ccc(C2CCNC2)cc1
InChIKey: MGGZDDQAOZEEDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 181.67, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: REHAKLRYABHSQJ-KDOFPFPSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccc(F)nc3CN[C@@H]1CC2
InChIKey: UVPIZMCLGBXZAJ-BDJLRTHQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to Dopamine receptor D1 by using radioligand [125I]SCH-23982 in HEK cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 286.31, ALogP 2.18, HBA 4, HBD 3, PSA 65.38, QED 0.51
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@@H]1CCC[C@H]31
InChIKey: FDZWPAWLXGOXJZ-IUCAKERBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.3, ALogP 4.27, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(O)cccc2O)c1-3
InChIKey: WJRKPLARAFQQGZ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): CCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: UYKRXLMKBFTSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 262.35, ALogP 1.99, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): COc1ccc2ccccc2c1N1CCNCC1
InChIKey: BHLILRVSUCXHCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 242.32, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cccc(F)c3)n2C)n(CCC)c1=O
InChIKey: JTQXOLBECFVKGM-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.43, ALogP 3.03, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): COc1cccc2c1CC(N(C)CCCc1ccccc1)CC2
InChIKey: IYTBJTNDZMUKJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.45, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCCN(C)C1CCc2cccc(OC)c2C1
InChIKey: WRBAAJSAYGTSMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 233.35, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCC(=O)O)C(=O)O)cc1
InChIKey: YJXSKQUFQMCYMU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.61, ALogP 2.61, HBA 10, HBD 5, PSA 210.54, QED 0.18
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChIKey: BTXNYTINYBABQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.45, ALogP 5.08, HBA 8, HBD 6, PSA 155.52, QED 0.12
Compound (SMILES): NCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: WNGBWNCQSARWSJ-ZDUSSCGKSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: Inhibitory constant against purified Folyl-polyglutamate synthase obtained from mouse
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.45, ALogP 0.12, HBA 10, HBD 6, PSA 208.05, QED 0.27
Compound (SMILES): CCCN(CCC)C1COc2cccc(O)c2C1
InChIKey: QPVJRLOTNHJYTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COc1cccc2c1CC(NCCCc1ccccc1)CC2
InChIKey: UTPXBQXXHLOMQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 295.43, ALogP 3.77, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CC(C)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZUDQAXLYGZJPSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 266.77, ALogP 2.64, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccc2[nH]c(C)c(C3=CCN(C)CC3)c2c1
InChIKey: QYZZTGYPGKLEFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 345.14 nM (pChEMBL 6.460000038146973)
Descriptors: MW 256.35, ALogP 3.2, HBA 2, HBD 1, PSA 28.26, QED 0.89
Compound (SMILES): CCCN1CC=C(c2c[nH]c3ccc(OC)cc23)CC1
InChIKey: PKWNNBCLNMBZST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 270.38, ALogP 3.68, HBA 2, HBD 1, PSA 28.26, QED 0.92
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)N(C)C3CCCCC3)c(C(=O)O)c1O)CC2
InChIKey: YQDXPVFVMOHQLO-JAVXJAORSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 659.72, ALogP 4.95, HBA 10, HBD 6, PSA 189.55, QED 0.07
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)NC3CCC(C)CC3)c(C(=O)O)c1O)CC2
InChIKey: PVXYUNRWARNDNB-RHQFVSDJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 659.72, ALogP 4.85, HBA 10, HBD 7, PSA 198.34, QED 0.07
Compound (SMILES): COc1ccc(N/C(S)=N/N=C/c2cc3c(c(O)c2C(=O)O)-c2c(O)c4c(c(OC)c2CC3)C(=O)c2c(cc(O)c(C)c2O)C4=O)cc1
InChIKey: LRRNOILDBGUAGO-RHQFVSDJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 669.67, ALogP 4.81, HBA 11, HBD 7, PSA 207.57, QED 0.06
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)Nc3ccc(C)cc3)c(C(=O)O)c1O)CC2
InChIKey: WDYALPVBXPNTIA-RHQFVSDJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 653.67, ALogP 5.11, HBA 10, HBD 7, PSA 198.34, QED 0.06
Compound (SMILES): NCCc1c[nH]c2c(O)cc(O)cc12
InChIKey: LXWHQTNFZDTKBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 192.22, ALogP 1.08, HBA 3, HBD 4, PSA 82.27, QED 0.57
Compound (SMILES): O=C1[C@@H]2C(c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LICBSFIRLFZRKJ-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.31, ALogP 5.71, HBA 5, HBD 0, PSA 80.75, QED 0.3
Compound (SMILES): COc1ccccc1N1C(=O)[C@@H]2C(c3ccccc3C)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O
InChIKey: VCSFDLJBNIZNML-OJSMNCEXSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 467.48, ALogP 3.7, HBA 6, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): COC(=O)C1NC(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIKey: XUHFWCDSFPXZOX-NJINODPHSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.26, ALogP 2.99, HBA 5, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: AMBPIKSQPHQYTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 296.41, ALogP 3.06, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): c1ccc2c(c1)CCC2N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: SNGNTSVHSKKQEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 336.44, ALogP 3.27, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(N)=O)c2C1
InChIKey: QJUIHUWADATEMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 274.41, ALogP 2.76, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2ncccn2)CC1
InChIKey: FENSOSOFZBLMNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 371.49, ALogP 1.7, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2ccccc2)c1-3
InChIKey: TVYKKVMHDGSECW-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 9.78 nM (pChEMBL 8.010000228881836)
Descriptors: MW 311.43, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCCCCCCCCCCC/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: WBPHPKWLWHDSFT-CCZPUOSUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 731.87, ALogP 7.2, HBA 10, HBD 7, PSA 198.34, QED 0.02
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)NC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl
InChIKey: NRQOSUFGOBXBPM-LGTSYYJHSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 470.91, ALogP 3.92, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): COc1ccc(OC)c(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: STYWSTAPTNDZGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.51, ALogP 2.9, HBA 6, HBD 0, PSA 62.32, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3cccc(F)c3)[nH]c2n(CCC)c1=O
InChIKey: WKAOIIMNNQWXSP-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 356.4, ALogP 3.02, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COc1cccc(/C=C/c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1OC
InChIKey: FISHUKYNBKDWJR-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.36, ALogP 1.15, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): NCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)O
InChIKey: ODGLNGSSLASZFM-ZDUSSCGKSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory constant against purified Folyl-polyglutamate synthase obtained from hog
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.44, ALogP 0.24, HBA 10, HBD 6, PSA 202.26, QED 0.27
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: KOTHJOBJVGBZDO-JXMROGBWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.37, ALogP 1.2, HBA 6, HBD 1, PSA 75.92, QED 0.78
Compound (SMILES): O=C(O)C[C@H](NC(=O)C(c1ccccn1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
InChIKey: DCWOSYBSVWRVTH-NPHAVVRNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.62, ALogP 3.85, HBA 8, HBD 3, PSA 156.69, QED 0.19
Compound (SMILES): CCCN1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: CTKTVVCXBMBCIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 302.69 nM (pChEMBL 6.519999980926514)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3N2)cc1)C(=O)O
InChIKey: GIPGZOYCBZBYHG-KIYNQFGBSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory constant against purified Folyl-polyglutamate synthase obtained from hog
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP -0.47, HBA 10, HBD 8, PSA 217.61, QED 0.25
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CCc4ccc(C(=O)c5ccc(Cl)nc5)n4C)c3C)c2n1
InChIKey: RHQISAJSFRGCIR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 581.12, ALogP 6.95, HBA 6, HBD 0, PSA 77.32, QED 0.14
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CCc4ccc(C(=O)c5cccnc5)n4C)c3C)c2n1
InChIKey: QUCRVTHYFDQZOF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.67, ALogP 6.3, HBA 6, HBD 0, PSA 77.32, QED 0.2
Compound (SMILES): CCCN(C1COc2cccc(OC)c2C1)N1C(=O)C2CCCC2C1=O
InChIKey: GMZUEVUOVVLGAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 358.44, ALogP 2.41, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): NCCc1c[nH]c2ccc(N)cc12
InChIKey: RTGQKAIBLWKUEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 175.23, ALogP 1.25, HBA 2, HBD 3, PSA 67.83, QED 0.6
Compound (SMILES): NC(=O)NC[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: GTYZTMYLHNWKSE-LSTHTHJFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 474.45, ALogP 5.86, HBA 2, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCO[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: KVHVYHNXKNBRLU-ROUUACIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.35, ALogP 6.16, HBA 2, HBD 0, PSA 18.46, QED 0.57