lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)Nc3ccc(Cl)cc3)c(C(=O)O)c1O)CC2
InChIKey: IXWWKLDRSLBCKW-MKNNEFPQSA-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 674.09, ALogP 5.45, HBA 10, HBD 7, PSA 198.34, QED 0.05
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)Nc3ccccc3)c(C(=O)O)c1O)CC2
InChIKey: SCRKNUBVIGNPHS-PONZDJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 639.64, ALogP 4.8, HBA 10, HBD 7, PSA 198.34, QED 0.06
Compound (SMILES): NC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: SUZSWSSXVHSRLT-ICSRJNTNSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 460.42, ALogP 4.93, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): O=C(c1ccccc1)C1NC(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12
InChIKey: WMWJWVVDNQAKMI-GEOZSUPMSA-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 465.34, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIKey: DAKGDRVNCPHAPY-KDOFPFPSSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccccc2)CC1
InChIKey: DSQVFZCPRRLZSA-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 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 310.44, ALogP 3.45, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C3CCCCC3)c2C1
InChIKey: QKDJOWUXUSVNNJ-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 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.53, ALogP 5.71, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCN(CCC)C1CCc2ccccc2C1
InChIKey: IMMAROBNUIRASX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [125I]IPAPP (2.5 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 231.38, ALogP 3.67, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCC(=O)c1cccc2c1CC(N(CCC)CCC)CC2
InChIKey: XWVGDWKTRWOHSH-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 315.5, ALogP 5.04, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)NC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: UXPTXBKAXWFVIX-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.33, ALogP 4.26, HBA 5, HBD 1, PSA 83.55, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(C(=O)NC4CCCCC4)C4CCCCC4)cc3)[nH]c2n(CCC)c1=O
InChIKey: CZFALUGXZQSBBJ-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 592.74, ALogP 4.96, HBA 8, HBD 2, PSA 131.32, QED 0.34
Compound (SMILES): CCCN(C(=O)Cc1ccc(C(=O)c2ccc(C#N)cc2)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl
InChIKey: BCBZHMQNNVSKIS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 625.56, ALogP 7.86, HBA 6, HBD 0, PSA 88.22, QED 0.15
Compound (SMILES): CCN(C(=O)Cc1ccc(C(=O)c2ccc(C#N)cc2)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl
InChIKey: IBLJYNBYCKQNJF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 611.53, ALogP 7.47, HBA 6, HBD 0, PSA 88.22, QED 0.16
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCNS(=O)(=O)c2cccs2)c1
InChIKey: KGMBJTRITPWSKL-SOFGYWHQSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 460.67, ALogP 4.53, HBA 5, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIKey: KIRGLCXNEVICOG-SOFGYWHQSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.69, ALogP 7.48, HBA 4, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(-c3ccsc3)s2)c1
InChIKey: XHYMUJKCWKVFFL-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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)c2cc(-c3ccsc3)cs2)c1
InChIKey: DNRNNXQVZIWXFG-VQHVLOKHSA-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 556.82, ALogP 6.6, HBA 6, HBD 0, PSA 49.85, QED 0.24
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C#N)cc5)n4CCC(C)C)c3Cl)c2n1
InChIKey: DUGZYCJHILUWIZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 653.61, ALogP 8.58, HBA 6, HBD 0, PSA 88.22, QED 0.13
Compound (SMILES): CCn1c(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)ccc1C(=O)c1ccc(C#N)cc1
InChIKey: QHDGKRCLJJLIRL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 611.53, ALogP 7.56, HBA 6, HBD 0, PSA 88.22, QED 0.16
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CCc4ccc(C(=O)c5cccs5)n4C)c3C)c2n1
InChIKey: OTBOZLXKDXMAJF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 551.71, ALogP 6.97, HBA 6, HBD 0, PSA 64.43, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(CCC)c1=O
InChIKey: GLDYYZLOHBXJBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 328.37, ALogP 2.08, HBA 6, HBD 2, PSA 92.91, QED 0.75
Compound (SMILES): CC(C)COP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCC(C)C
InChIKey: UECXWDHAHILUPP-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 539.58, ALogP 7.34, HBA 4, HBD 1, PSA 64.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3cnccc3c2)c1
InChIKey: XDGFAEDCYNFDHP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.33, ALogP 4.19, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc2cnccc2c1
InChIKey: JTHFZGBOSPFAAM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 277.33, ALogP 4.19, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2cnccc2c1
InChIKey: XTELZXKJTVLQPE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 263.3, ALogP 3.88, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): COC(=O)/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: RCHSMTZHHXOMAE-MDZDMXLPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.32, ALogP 5.37, HBA 7, HBD 2, PSA 89.27, QED 0.32
Compound (SMILES): CC(=O)NC(C(=O)NCCn1cnc2c(N)ncnc21)C(C)(C)SN=O
InChIKey: FUIYPUFAHZLUIA-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Compound was tested for inhibition of Adenosine transporter P2 type by using [2-3H]adenosine as radioligand in Trypanosoma equiperdum
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 380.43, ALogP 0.22, HBA 10, HBD 3, PSA 157.25, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2CCO[N+](=O)[O-]
InChIKey: COJUISVOJDRHOV-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Compound was tested for inhibition of Adenosine transporter P2 type by using [2-3H]adenosine as radioligand in Trypanosoma equiperdum
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 224.18, ALogP -0.38, HBA 8, HBD 1, PSA 121.99, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)cc2)CC1
InChIKey: PZTFOAIQGVVNAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 493.39, ALogP 3.63, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): C#CCNCC(O)CON
InChIKey: MWPSBEWLVQGWHW-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 144.17, ALogP -1.54, HBA 4, HBD 3, PSA 67.51, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2ccccn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: CXCXBXSZFZAHTG-MHZLTWQESA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.57, ALogP 5.74, HBA 4, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CCc4ccc(C(=O)c5cccs5)n4C)c3Cl)c2n1
InChIKey: VNZVOROFVBKSHJ-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 592.55, ALogP 7.66, HBA 6, HBD 0, PSA 64.43, QED 0.17
Compound (SMILES): COc1cc(O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1
InChIKey: VYRIGRQQKUZPEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 302.28, ALogP 2.68, HBA 6, HBD 1, PSA 78.13, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: QUGIYNPEHBQZDU-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 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 269.35, ALogP 2.85, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(C4COCCO4)cc23)CC1
InChIKey: OTHCNVXZGXFCNW-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 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 298.39, ALogP 2.97, HBA 3, HBD 1, PSA 37.49, QED 0.93
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(N4C(=O)c5ccccc5C4=O)cc23)CC1
InChIKey: WVMXJALMALVULM-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 = 376.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.41, ALogP 3.69, HBA 3, HBD 1, PSA 56.41, QED 0.71
Compound (SMILES): CCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: FJAGJTZGNGENJB-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 = 555.9 nM (pChEMBL 6.25)
Descriptors: MW 240.35, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CCCCOP(=O)(CCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC
InChIKey: IQLZZEZKIZTQFZ-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 553.6, ALogP 8.02, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): NCCCCN1CCN(c2ccccc2)CC1
InChIKey: RWIRRGMFYMCBLH-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 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 233.36, ALogP 1.55, HBA 3, HBD 1, PSA 32.5, QED 0.78
Compound (SMILES): CCCCOP(=O)(CCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC
InChIKey: AMAPXYANJDKWIN-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 567.63, ALogP 8.41, HBA 4, HBD 1, PSA 64.63, QED 0.15
Compound (SMILES): CNCC(O)CON
InChIKey: OSDPKZWVCQRSBN-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 120.15, ALogP -1.54, HBA 4, HBD 3, PSA 67.51, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: FRVBLOCRPDPORZ-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 475.55, ALogP 3.7, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: QTMMGCYGCFXBFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity for adenosine A1 receptor as inhibition of [125-I]-labeled aminobenzyl adenosine binding to bovine brain membranes
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.41, ALogP 1.84, HBA 7, HBD 2, PSA 119.21, QED 0.61
Compound (SMILES): CC(=O)c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: AUKPLOWIQRUQHX-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 254.33, ALogP 3.09, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(-c4ccccn4)cc23)CC1
InChIKey: IJOMTNNUIVBSFK-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.38, ALogP 3.95, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC(C)OP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OC(C)C
InChIKey: CVKFRRWXCMPRAZ-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 511.52, ALogP 6.85, HBA 4, HBD 1, PSA 64.63, QED 0.26
Compound (SMILES): C=Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: ZZUPKIUPVLXFKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.28, ALogP 5.83, HBA 5, HBD 2, PSA 62.97, QED 0.46
Compound (SMILES): C=CC(O)c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: OPWIFDZZFLDQTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.31, ALogP 5.41, HBA 6, HBD 3, PSA 83.2, QED 0.38
Compound (SMILES): Cc1c(CNCc2ccccc2)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: LYPAORVKEGZQDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.41, ALogP 6.48, HBA 6, HBD 3, PSA 75, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(NCc2ccncc2)ccc1-c1ccccc1)C(=O)O
InChIKey: FTCZIJXHWDHTQT-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.51, ALogP 4.59, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: NQRKKQKMTGLNOZ-XBWDGYHZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 by ThermoFluor assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.38, ALogP -0.82, HBA 7, HBD 2, PSA 118.34, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]ccc2c1
InChIKey: DAUPWONEWDTPEP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 159.19, ALogP 1.45, HBA 1, HBD 3, PSA 65.66, QED 0.43
Compound (SMILES): CCCCOP(=O)(CCCOc1cccc2ccccc12)OCCCC
InChIKey: SSSLWJIZHFVKPH-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.45, ALogP 6.44, HBA 4, HBD 0, PSA 44.76, QED 0.3
Compound (SMILES): CCCn1c(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)ccc1C(=O)c1ccc(C#N)cc1
InChIKey: ZSULCOMKBXXGRY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 625.56, ALogP 7.95, HBA 6, HBD 0, PSA 88.22, QED 0.15
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)Oc3ccccc3)c(C(=O)O)c1O)CC2
InChIKey: FASJZQXXYXOWKN-PONZDJLKSA-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 640.63, ALogP 4.76, HBA 11, HBD 6, PSA 195.54, QED 0.07
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(NC(=O)Cc4ccc(C(=O)c5ccc(C#N)cc5)n4C)c3Cl)c2n1
InChIKey: NYIKMJQJOYNHLK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 583.48, ALogP 7.05, HBA 6, HBD 1, PSA 97.01, QED 0.2
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C#N)nc5)n4C)c3C)c2n1
InChIKey: MOPYSGIIGCJHBN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 557.65, ALogP 5.78, HBA 7, HBD 0, PSA 101.11, QED 0.22
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C#N)nc5)n4C)c3Cl)c2n1
InChIKey: DMHZOSVTCZAJGP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 598.49, ALogP 6.47, HBA 7, HBD 0, PSA 101.11, QED 0.19
Compound (SMILES): CCCCc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: WPYAUAIKNRPBAE-NDEPHWFRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 583.64, ALogP 4.2, HBA 7, HBD 3, PSA 143.8, QED 0.2
Compound (SMILES): CCCc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: NPWUFNABDUDRNG-MHZLTWQESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 569.61, ALogP 3.81, HBA 7, HBD 3, PSA 143.8, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: XJIVMDLRFJXHEY-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.41, ALogP 2.1, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: BBUWDMCOPQCZQH-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 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 314.82, ALogP 3.23, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CC(C)NCC(O)COc1ccccc1-n1cccc1
InChIKey: XVTVPGKWYHWYAD-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 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 274.36, ALogP 2.21, HBA 4, HBD 2, PSA 46.42, QED 0.81
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)NN3CCCCC3)c(C(=O)O)c1O)CC2
InChIKey: ZEUJGAMOGHXJHY-RVDKCFQWSA-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 646.68, ALogP 3.68, HBA 11, HBD 7, PSA 201.58, QED 0.07
Compound (SMILES): CCCCOP(=O)(CCCCC1(C(=O)NCCN2CCOCC2)c2ccccc2-c2ccccc21)OCCCC
InChIKey: YTYFLZZSJZICPU-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.71, ALogP 6.4, HBA 6, HBD 1, PSA 77.1, QED 0.18
Compound (SMILES): O=C(O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
InChIKey: INQLGDGUTMTJDV-QGFKTNLFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 603.63, ALogP 4.45, HBA 7, HBD 3, PSA 143.8, QED 0.19
Compound (SMILES): O=C(O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
InChIKey: FYAGWFMOAUUIPQ-QGFKTNLFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 603.63, ALogP 4.45, HBA 7, HBD 3, PSA 143.8, QED 0.19
Compound (SMILES): C=CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: WZDPWZTYMSDULQ-QBHOUYDASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 567.6, ALogP 3.98, HBA 7, HBD 3, PSA 143.8, QED 0.21
Compound (SMILES): CCCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCC
InChIKey: XUDISRPMIOZZCY-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.52, ALogP 6.85, HBA 4, HBD 1, PSA 64.63, QED 0.24
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(-c4ccsc4)cc23)CC1
InChIKey: FOELLMJGYGQMMT-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.42, ALogP 4.62, HBA 2, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Clc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: RANMHKQOJANPJJ-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 232.71, ALogP 3.2, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): Oc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: YMCFWPXQTPNUBN-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 214.27, ALogP 2.25, HBA 2, HBD 3, PSA 48.05, QED 0.68
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: VADZOZAUGGYKFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Partial agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimulation of cAMP production after 45 minutes
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 223.28, ALogP 2.42, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(C)=O)c2C1
InChIKey: SDJCCUJEEKDIBV-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 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 273.42, ALogP 3.87, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCN(CCCCN1CCCCC1)C1COc2cccc(OC)c2C1
InChIKey: MLJJVRAVVNCLMN-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.54, ALogP 3.98, HBA 4, HBD 0, PSA 24.94, QED 0.62
Compound (SMILES): NC[C@H](O)CON
InChIKey: UFOZXNZOYKGSQO-VKHMYHEASA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 106.12, ALogP -1.8, HBA 4, HBD 3, PSA 81.5, QED 0.37
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(=O)O)c1O)CC2
InChIKey: XAVUDUFQLUOPIX-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 605.63, ALogP 3.68, HBA 10, HBD 7, PSA 198.34, QED 0.08
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(C(C)(C)O)cc23)CC1
InChIKey: JGIJTOUALACMKQ-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 = 187.07 nM (pChEMBL 6.730000019073486)
Descriptors: MW 270.38, ALogP 3.11, HBA 2, HBD 2, PSA 39.26, QED 0.88
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(-c4cccnc4)cc23)CC1
InChIKey: FKMLMHPJMSBCPE-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 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.38, ALogP 3.95, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): COc1cc(/C=C/c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc(OC)c1OC
InChIKey: BPIQNFNKBYWCNB-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.38, ALogP 1.16, HBA 8, HBD 1, PSA 100.37, QED 0.72
Compound (SMILES): NC(CS)Cc1ccccc1
InChIKey: BUAPSNKVPWEGPA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was tested for inhibitory potency against aminopeptidase N from hog kidney, using [3H]Leu-enkephalin as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 167.28, ALogP 1.49, HBA 2, HBD 2, PSA 26.02, QED 0.66
Compound (SMILES): O=C(NCC(F)(F)F)C1(CCCCP(=O)(OCc2ccncc2)OCc2ccncc2)c2ccccc2-c2ccccc21
InChIKey: YIWOPCRVFXUSRY-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 609.59, ALogP 7.22, HBA 6, HBD 1, PSA 90.41, QED 0.13
Compound (SMILES): O=C(NCC(F)(F)F)C1(CCCCP(=O)(OCc2cccnc2)OCc2cccnc2)c2ccccc2-c2ccccc21
InChIKey: QZMDERZYNVBOGD-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 609.59, ALogP 7.22, HBA 6, HBD 1, PSA 90.41, QED 0.13
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3cccc(Oc4ccccc4)c3)cc2c1
InChIKey: HICLOEGENKPBRC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.41, ALogP 4.84, HBA 2, HBD 3, PSA 74.89, QED 0.36
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3cccc(CCc4ccccc4)c3)cc2c1
InChIKey: QLGWIXVKXLGMJW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.47, ALogP 4.83, HBA 1, HBD 3, PSA 65.66, QED 0.34
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NS(C)(=O)=O)cc23)CC1
InChIKey: VBYOUUDUOYRCEM-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 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 305.4, ALogP 2.26, HBA 3, HBD 2, PSA 65.2, QED 0.91
Compound (SMILES): NCc1ccc2[nH]c(C(Cc3ccccc3F)c3ccccc3F)cc2c1
InChIKey: YDOSEXITXNCPET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 362.42, ALogP 5.28, HBA 1, HBD 2, PSA 41.81, QED 0.5
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]c(C#N)cc12
InChIKey: ZDFQDGBLPBGVBY-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 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 273.34, ALogP 1.78, HBA 4, HBD 3, PSA 81.07, QED 0.75
Compound (SMILES): CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: YBYSFJAWXBXZBP-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 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 252.75, ALogP 2.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: RCLBORULQAJQCF-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 266.77, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CCCCC/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: RMBSIESIJDLVPL-PONZDJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 633.68, ALogP 4.46, HBA 10, HBD 7, PSA 198.34, QED 0.05
Compound (SMILES): COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: MZNZJLKIDZLIAC-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.36, ALogP 1.15, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): CCCNC1CCc2cccc(OC)c2C1
InChIKey: MLSPZCYBIFMZQH-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): C[C@H]1O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: RKHFCCCZHCGREZ-CDDJKKQXSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.34, ALogP -0.79, HBA 8, HBD 1, PSA 115.54, QED 0.72
Compound (SMILES): C#CCn1c(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MJSUSVBRUNFWFR-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 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.43, ALogP 1.26, HBA 9, HBD 0, PSA 89.51, QED 0.57
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C2CC2)S(=O)(=O)c2cccs2)c1
InChIKey: YBNORRGCZKVSFO-SOFGYWHQSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 500.73, ALogP 5.41, HBA 5, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Cc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: OZABQVLBBKUAEC-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 = 145.88 nM (pChEMBL 6.840000152587891)
Descriptors: MW 226.32, ALogP 3.2, HBA 1, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): COc1cccc2c1CC(N1CCCC1)CO2
InChIKey: HDUPNKAXLWKEFD-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCCCn1c(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)ccc1C(=O)c1ccc(C#N)cc1
InChIKey: CHVIKJMAMMBGPY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 639.58, ALogP 8.34, HBA 6, HBD 0, PSA 88.22, QED 0.14
Compound (SMILES): Cn1c(=O)c2nc(/C=C/c3cccc([N+](=O)[O-])c3)[nH]c2n(C)c1=O
InChIKey: OYYRSMIKUMPQPY-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 327.3, ALogP 1.04, HBA 7, HBD 1, PSA 115.82, QED 0.57
Compound (SMILES): COc1cc(/C=C/c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc(OC)c1
InChIKey: OEYGYYXUEWJGCM-AATRIKPKSA-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 = 3044 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.36, ALogP 1.15, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC
InChIKey: QTVJUPYVJXQCDT-VQHVLOKHSA-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 = 13790 nM (pChEMBL 4.860000133514404)
Descriptors: MW 356.38, ALogP 1.16, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): NC1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: KESVLBIQXROIKT-VWLOTQADSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 541.56, ALogP 3.17, HBA 7, HBD 3, PSA 143.8, QED 0.26
Compound (SMILES): CCCN(CCCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1
InChIKey: GCJDLTIMRVUXDP-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 446.61, ALogP 3.78, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): CCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1
InChIKey: DKIWOYFHZPJYPI-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 418.56, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCCCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: BCSXSIFOTDDJGP-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 496.53, ALogP 1.8, HBA 10, HBD 6, PSA 219.33, QED 0.19
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCCCCCCCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: ORELVHQVZHADOI-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 552.64, ALogP 3.36, HBA 10, HBD 6, PSA 219.33, QED 0.13
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)Oc3ccccc3)c(C(=O)O)c1O)CC2
InChIKey: WIDYSEUELIKBSW-PONZDJLKSA-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 624.56, ALogP 4.19, HBA 11, HBD 6, PSA 212.28, QED 0.12
Compound (SMILES): CCCN(CCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1
InChIKey: AQJAKCNEOWYUTG-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 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 432.59, ALogP 3.39, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against adenosine A2 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCC(=O)O)c3)n2C)n(C)c1=O
InChIKey: JPNMOUGHIUTCRP-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 411.42, ALogP 0.94, HBA 8, HBD 2, PSA 128.22, QED 0.62
Compound (SMILES): CCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1c(-c2ccccc2)ccc(NC(=O)c2cccc3ccccc23)c1=O
InChIKey: SWSXKGKFVAADHN-MOJIJOCKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 645.71, ALogP 5.87, HBA 7, HBD 3, PSA 143.8, QED 0.14
Compound (SMILES): CCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1c(C)ccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: AJOLNOBQDHKUKQ-MBMZGMDYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 583.64, ALogP 4.51, HBA 7, HBD 3, PSA 143.8, QED 0.21
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c2ccc(C(=N)N)cc12
InChIKey: FQKKZUSOCFSCJS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 249.32, ALogP 3.43, HBA 1, HBD 3, PSA 65.66, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: OBOGEXJSNUIECN-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 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 296.33, ALogP 1.14, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): CCc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: MRRYDJDMUYCCIP-SANMLTNESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 555.59, ALogP 3.42, HBA 7, HBD 3, PSA 143.8, QED 0.24