lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCN1CCN(c2cccc3ccoc23)CC1
InChIKey: NTQQOUFYDMGINO-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.53, ALogP 5.7, HBA 3, HBD 0, PSA 19.62, QED 0.52
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(Cl)nc5)n4C)c3C)c2n1
InChIKey: ANVSGCMMXYFPIH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 567.09, ALogP 6.56, HBA 6, HBD 0, PSA 77.32, QED 0.16
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1
InChIKey: NEIYCJCCYGTVNA-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.69, ALogP 4.88, HBA 5, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): COc1cccc2c1CC(N(C)CCc1ccccc1)CC2
InChIKey: QAICTFUWGPCKHY-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.43, ALogP 3.73, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: YBPFUQMJALVNAF-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 300.79, ALogP 3.3, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: FGZISPCFLHSBOQ-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 238.72, ALogP 2.01, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc(/C=C/c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: MPJZWJWRSCPMDX-RMKNXTFCSA-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 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 312.33, ALogP 1.14, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc(OC)c1OC
InChIKey: UKPCDCLYIXAODQ-VAWYXSNFSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.53, ALogP 2.87, HBA 9, HBD 0, PSA 89.51, QED 0.39
Compound (SMILES): CCCCOP(=O)(CCCCC1(C(=O)NCCc2ccc(OC)cc2)c2ccccc2-c2ccccc21)OCCCC
InChIKey: BXIOVPPUNCIVFD-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 591.73, ALogP 8.32, HBA 5, HBD 1, PSA 73.86, QED 0.12
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1
InChIKey: XZMFYMLGNMSYOG-AWEZNQCLSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: Inhibitory constant against purified Folyl-polyglutamate synthase obtained from mouse liver
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.48, ALogP 0.14, HBA 10, HBD 5, PSA 199.26, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)CCCc2ccccc2)CC1
InChIKey: OGAWEZWHCWLAJP-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.57, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): OCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HYPXXPJLGDQJDV-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 240.73, ALogP 1.45, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: OZSJNFWCZQEKCI-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 224.74, ALogP 2.48, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1OC
InChIKey: NMYFCINXTYVZIN-SOFGYWHQSA-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 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.36, ALogP 1.15, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): CCCN1CC=C(c2c[nH]c3ccc(C(=O)OC)cc23)CC1
InChIKey: KRCSBKFTKWJXOZ-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 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 298.39, ALogP 3.45, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: KUSJXQBZGKRPOF-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.5, ALogP 2.02, HBA 7, HBD 3, PSA 143.8, QED 0.37
Compound (SMILES): CCC1CCN(C=O)c2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: ICKZVZFIQAMKFY-UHFFFAOYSA-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 324.3, ALogP 3.82, HBA 3, HBD 1, PSA 53.43, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)n2C)n(C)c1=O
InChIKey: DIXVBPRYKDJULM-BUHFOSPRSA-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 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 511.58, ALogP 3.82, HBA 10, HBD 0, PSA 117.66, QED 0.52
Compound (SMILES): CCCCCCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: RODHUSJCLTZOJS-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 332.49, ALogP 3.94, HBA 4, HBD 0, PSA 24.94, QED 0.67
Compound (SMILES): Cc1cnc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: OTRPXYDXEWMYIL-DYVFJYSZSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 282.34, ALogP 2.35, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CCCCC2)CC1
InChIKey: NDSKONMZWSLWOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.54, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: RJNTXRMRYBQFCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonin 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.56, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccnc2)c1
InChIKey: QRMIBVTWBYRHPX-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.65, ALogP 4.21, HBA 5, HBD 0, PSA 62.74, QED 0.46
Compound (SMILES): CCCCCCCCN1CCN(c2ccccc2)CC1
InChIKey: MLFZMWYHNGZIQC-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 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 274.45, ALogP 4.17, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CC(C)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QGAZBTYKWVWJEF-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 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 252.79, ALogP 3.12, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2nccs2)c1
InChIKey: XWPKYRCUPQXEHS-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.68, ALogP 4.27, HBA 6, HBD 0, PSA 62.74, QED 0.45
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccsc2)c1
InChIKey: HHIRODMBGMDYOP-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.69, ALogP 4.88, HBA 5, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCCC[C@H]1C(=O)NC(CC(=O)O)C(=O)COc1ccccc1
InChIKey: FUMPSPVADIUVFZ-GEULSNLOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 587.67, ALogP 3.58, HBA 6, HBD 3, PSA 142.11, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NC(CC(=O)O)C(=O)COc1ccccc1
InChIKey: MFMCGQNQIVGFRU-YQVYFVOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 573.65, ALogP 3.19, HBA 6, HBD 3, PSA 142.11, QED 0.3
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1NC(=O)CC2
InChIKey: CJDTYLPMJJKLJN-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 292.38, ALogP 1.7, HBA 4, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-RHSMWYFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Tested for its affinity towards Dopamine receptor D1 in rat striatal membrane
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): C=CCN(CCC)C1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIKey: PISUUUANZQYJMJ-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 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 377.43, ALogP 3.67, HBA 4, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): c1ccc(CCCNC2CCc3ccccc3C2)cc1
InChIKey: CEMUKLXXZBFFNQ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 265.4, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C#Cc1cccc2c1CC(N(CCC)CCC)CC2
InChIKey: LYBXSCJLHDEMEU-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 255.41, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCNC1CCc2ccccc2C1
InChIKey: CHNZNFYUKYAHER-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 189.3, ALogP 2.54, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): C=C=CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QXVHGPJFOJSGOR-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 234.73, ALogP 2.76, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): CCCN(CCOc1cccc(CN(CC)C/C=C/C#CC(C)(C)C)c1)S(=O)(=O)c1cccs1
InChIKey: MYKWNGXCGIAQPE-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.75, ALogP 5.66, HBA 5, HBD 0, PSA 49.85, QED 0.33
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(CC)S(=O)(=O)c2cccs2)c1
InChIKey: YTCFMFOUOBTSDI-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.72, ALogP 5.27, HBA 5, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): O=C=NC1CCCCC1
InChIKey: KQWGXHWJMSMDJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 125.17, ALogP 1.65, HBA 2, HBD 0, PSA 29.43, QED 0.39
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1
InChIKey: TYKXLUMYKFFSJE-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 = 922.57 nM (pChEMBL 6.039999961853027)
Descriptors: MW 288.39, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCN(C)CC1
InChIKey: BKDYUWGJFATTNE-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 = 1786.49 nM (pChEMBL 5.75)
Descriptors: MW 226.32, ALogP 3.2, HBA 1, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): CN1CC=C(c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIKey: JCCNEBIRCTWQEL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.41, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NN)cc3)[nH]c2n(CCC)c1=O
InChIKey: IBDKKSRMRJMAGL-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 400.44, ALogP 0.74, HBA 8, HBD 3, PSA 137.03, QED 0.29
Compound (SMILES): COc1c(Cl)cccc1N1CCNCC1
InChIKey: CWLHQCGNSQBNIP-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 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 226.71, ALogP 1.76, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(N)cc23)CC1
InChIKey: DJLPZSNNVNTZRG-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 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 227.31, ALogP 2.47, HBA 2, HBD 2, PSA 45.05, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)OC(C)(C)C)c3)n2C)n(C)c1=O
InChIKey: LSDXTJWVLWNIOL-ZHACJKMWSA-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 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 411.46, ALogP 2.49, HBA 8, HBD 1, PSA 100.15, QED 0.71
Compound (SMILES): COc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)O)c1
InChIKey: FNTQOHODKUIKDA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.47, ALogP 4.62, HBA 6, HBD 1, PSA 82.81, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: ODTFPKNIFYMEHP-VWLOTQADSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.55, ALogP 5.07, HBA 4, HBD 4, PSA 107.11, QED 0.28
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CCc4ccc(C(=O)c5ccc(C#N)cc5)n4C)c3C)c2n1
InChIKey: HDBAYXQJNXHSCE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 570.69, ALogP 6.78, HBA 6, HBD 0, PSA 88.22, QED 0.18
Compound (SMILES): CCCc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: KBXQAHKIUBTDCL-DNVCBOLYSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 310.4, ALogP 3, HBA 4, HBD 3, PSA 65.38, QED 0.75
Compound (SMILES): COc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: IBBZFQYJQGDOGF-SJKOYZFVSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 298.34, ALogP 2.05, HBA 5, HBD 3, PSA 74.61, QED 0.7
Compound (SMILES): CCCCC(=O)NCCCCN1CCN(c2ccccc2OC)CC1
InChIKey: GCCPXDRMIWMARR-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 347.5, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cccnc3CN[C@@H]1CC2
InChIKey: ZFSVGJPKLUWVIK-MLGOLLRUSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 268.32, ALogP 2.04, HBA 4, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): O=C(NCCN1CCN(/C(O)=C2/COCCO2)CC1)c1ccc(F)cc1
InChIKey: APLBUHAXHUZRNP-FBMGVBCBSA-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 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 365.41, ALogP 0.95, HBA 6, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
InChIKey: LXFHSCDLMBZYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: RMTQEFNUARDGRY-UHFFFAOYSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 282.27, ALogP 3.88, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC(C)C1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VZTAHXYHOJAXAZ-UHFFFAOYSA-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 310.32, ALogP 4.51, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccncc3CN[C@@H]1CC2
InChIKey: USNRFQBPPPITNX-CZUORRHYSA-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 268.32, ALogP 2.04, HBA 4, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): Cc1cncc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: AUENKTRXUKDSTC-PBHICJAKSA-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 282.34, ALogP 2.35, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2ccc([N+](=O)[O-])c3nonc23)CC1
InChIKey: USNVCTFRQVWFTO-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.48, ALogP 3.15, HBA 9, HBD 1, PSA 109.8, QED 0.31
Compound (SMILES): CCCCCCN1CCN(c2cccc3ccoc23)CC1
InChIKey: YKUWXGOULVGNCV-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 286.42, ALogP 4.14, HBA 3, HBD 0, PSA 19.62, QED 0.74
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCCC2
InChIKey: HTWFXPCUFWKXOP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 2.85, HBA 4, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CN(C)CC(O)COc1cccc2ccccc12
InChIKey: NRIDRINPRIUAKP-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 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 245.32, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCCOP(=O)(CCCCC1(C(=O)OC)c2ccccc2-c2ccccc21)OCCCC
InChIKey: GODHQUBWMQAEAT-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 472.56, ALogP 7.12, HBA 5, HBD 0, PSA 61.83, QED 0.17
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(Br)cs2)c1
InChIKey: IOKUPDFFGGHLDB-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 553.59, ALogP 5.64, HBA 5, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)NC3CCCCCCC3)c(C(=O)O)c1O)CC2
InChIKey: OZYCPPAWYGLOHU-QQMJPZKZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 673.74, ALogP 5.39, HBA 10, HBD 7, PSA 198.34, 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)NC3CCCCCC3)c(C(=O)O)c1O)CC2
InChIKey: INWJCBAZGVCIRO-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 659.72, ALogP 5, HBA 10, HBD 7, PSA 198.34, QED 0.05
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(-c4ccccc4)cc23)CC1
InChIKey: ZWVLTMGDLLIMTA-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 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 288.39, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: ARDASZJGLLMNAQ-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 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 228.29, ALogP 2.59, HBA 2, HBD 2, PSA 39.26, QED 0.79
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XFERGYRFFJXSGI-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 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 230.29, ALogP 3.03, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(-c4ccncc4)cc23)CC1
InChIKey: KSLODLJQQXKBJA-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 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 289.38, ALogP 3.95, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(-c3cccs3)s2)c1
InChIKey: IZSUDYXIKUSTIK-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 556.82, ALogP 6.6, HBA 6, HBD 0, PSA 49.85, QED 0.24
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(F)cc2)c1
InChIKey: XDFWDJPJGAWZIE-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 486.65, ALogP 4.95, HBA 4, HBD 0, PSA 49.85, QED 0.42
Compound (SMILES): O=C(NCc1ccccn1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: YKLMGVJEZXDKGA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 531.61, ALogP 3.74, HBA 7, HBD 1, PSA 79.18, QED 0.39
Compound (SMILES): Cc1cc(C)cc(-c2cc(NCc3c[nH]cn3)ccc2C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIKey: SUTIPWLBYIUOBW-QHCPKHFHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.54, ALogP 4.53, HBA 4, HBD 4, PSA 107.11, QED 0.4
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SJMOHJFCZHUNAC-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 492.31, ALogP 4.69, HBA 5, HBD 0, PSA 80.75, QED 0.38
Compound (SMILES): Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl
InChIKey: GCUYOEKSCGUNQG-JAZPPYFYSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(/N)S)c(C(=O)O)c1O)CC2
InChIKey: MVKAFEFTXONHLO-HBRQFSJYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.54, ALogP 2.64, HBA 10, HBD 7, PSA 212.33, QED 0.08
Compound (SMILES): CCCCCN1CCN(c2cccc3ccoc23)CC1
InChIKey: JAPLCNXPUIWORJ-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 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 272.39, ALogP 3.75, HBA 3, HBD 0, PSA 19.62, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccccc2)CC1
InChIKey: YBAUZMADJKLSER-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 324.47, ALogP 3.84, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(=O)OC)c2C1
InChIKey: PAAKORCQGYIBPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat cortex using [3H]-8-OH- DPAT as radioligand
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 289.42, ALogP 3.45, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1COc2cccc(OC)c2C1
InChIKey: KZRCUUSRYFALEA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.56, ALogP 3.67, HBA 5, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): CCCN(CCCCN1CCOCC1)C1COc2cccc(OC)c2C1
InChIKey: LUDDDWQEQCANFX-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.51, ALogP 2.82, HBA 5, HBD 0, PSA 34.17, QED 0.63
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: GGOAQSGCBDRTHT-JAKMQLQISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for inhibition of human carbonic anhydrase (hCA II)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 361.35, ALogP -1.89, HBA 10, HBD 1, PSA 149.68, QED 0.6
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cncc(F)c3CN[C@@H]1CC2
InChIKey: DPWOYQPDXBTFJT-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.31, ALogP 2.18, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1
InChIKey: JPGNPKIYCTXJPG-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3ccccc3)cc2c1
InChIKey: RSJJRSWDMOGILH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 249.32, ALogP 3.04, HBA 1, HBD 3, PSA 65.66, QED 0.48
Compound (SMILES): CCCCOP(=O)(CCCCC1(C(=O)NCc2ccccn2)c2ccccc2-c2ccccc21)OCCCC
InChIKey: UGEQRMSEBDWVAT-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 548.66, ALogP 7.66, HBA 5, HBD 1, PSA 77.52, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: JRSLARDFVUZKAD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.43, ALogP 2.11, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CCn1c(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: SVLQTLBWSGLNAA-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 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.44, ALogP 1.65, HBA 9, HBD 0, PSA 89.51, QED 0.63
Compound (SMILES): CCCCOP(=O)(CCCCC1(C(=O)NCc2ccc(N)cc2)c2ccccc2-c2ccccc21)OCCCC
InChIKey: FXAZXQCCNDKGKK-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 562.69, ALogP 7.85, HBA 5, HBD 2, PSA 90.65, QED 0.11
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
InChIKey: VAGXGCJJZPRRPT-HKBQPEDESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 617.66, ALogP 4.45, HBA 7, HBD 3, PSA 143.8, QED 0.18
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
InChIKey: KHBUKWPJQFJDJJ-MHZLTWQESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 604.62, ALogP 3.92, HBA 8, HBD 3, PSA 156.69, QED 0.19
Compound (SMILES): CC(=O)NCCCCN1CCN(c2ccccc2)CC1
InChIKey: PMCPOKMLGYWWCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.4, ALogP 1.72, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): Oc1nc2cccnc2nc1O
InChIKey: ZTCJWOFMAWQWRD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 163.14, ALogP 0.44, HBA 5, HBD 2, PSA 79.13, QED 0.59
Compound (SMILES): OC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: ZGXRWINYWXGYPW-UHFFFAOYSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.41, ALogP 6.43, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): NC(=O)CNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: MWKJCJFYJWIFLL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 510.48, ALogP 5.52, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SJMOHJFCZHUNAC-OSBQEZSISA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.31, ALogP 4.69, HBA 5, HBD 0, PSA 80.75, QED 0.38
Compound (SMILES): C[C@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc2C1CCC(F)(F)F
InChIKey: MXPHFJGIBXHDIU-IENPIDJESA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.32, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CCC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
InChIKey: IAOXLWDRNCVJBE-IENPIDJESA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.32, ALogP 4.51, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@H]1C
InChIKey: GRGCFVNQPFBNIA-GVHYBUMESA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.29, ALogP 4.12, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Cc1ccc(C2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]23)cc1
InChIKey: ZKMGVGBYVFYTKR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.46, ALogP 3.42, HBA 7, HBD 0, PSA 99.21, QED 0.41
Compound (SMILES): CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C
InChIKey: SPCYENRBXNWACH-FOSRWPIOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.71, ALogP 2.74, HBA 6, HBD 5, PSA 154.06, QED 0.19
Compound (SMILES): CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)C(C(=O)COc1ccccc1)C(O)C(=O)O)C(C)C
InChIKey: PSWWSKOMFPZUDY-BJWYQQHASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 590.76, ALogP 3.34, HBA 7, HBD 5, PSA 162.26, QED 0.16
Compound (SMILES): Cn1c(=O)c2nc(/C=C/c3ccccc3)[nH]c2n(C)c1=O
InChIKey: BTFAUMMRKLKUJP-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 282.3, ALogP 1.13, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): CCC1CCN(C)c2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: AJFQZAYESNNIFS-UHFFFAOYSA-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.32, ALogP 4.29, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): CCCCNC(=O)C1(CCCCP(=O)(OCCCC)OCCCC)c2ccccc2-c2ccccc21
InChIKey: RAQGRBXRTNZWQU-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.66, ALogP 7.87, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C#N)cc5)n4C)c3C)c2n1
InChIKey: IRPZCWKKOLPGGP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.67, ALogP 6.39, HBA 6, HBD 0, PSA 88.22, QED 0.21
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C#N)cc5)n4C)c3Cl)c2n1
InChIKey: XDSJSAQKNVFGCS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 597.5, ALogP 7.08, HBA 6, HBD 0, PSA 88.22, QED 0.18
Compound (SMILES): COCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: DTFHGPRVTVQJLI-PMCHYTPCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 571.59, ALogP 3.05, HBA 8, HBD 3, PSA 153.03, QED 0.22
Compound (SMILES): COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1OC
InChIKey: UJGDBYAMGXASBC-CSKARUKUSA-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 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 386.41, ALogP 1.17, HBA 9, HBD 0, PSA 89.51, QED 0.65
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)s2)c1
InChIKey: FAHCVJGLHJTTQB-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 553.59, ALogP 5.64, HBA 5, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc3ccccc3s2)c1
InChIKey: VZNDXNZUSHSFFI-YRNVUSSQSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.75, ALogP 6.03, HBA 5, HBD 0, PSA 49.85, QED 0.29
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: DVCYUHZQROTSDG-PUHVVEEASA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.4, ALogP 0.14, HBA 8, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
InChIKey: QAWLNQVKHNZGKD-LJAQVGFWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 603.63, ALogP 4.53, HBA 7, HBD 3, PSA 143.8, QED 0.19