lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C
InChIKey: DPXBRUSUWOSCSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.36, ALogP 2.66, HBA 5, HBD 1, PSA 61.36, QED 0.94
Compound (SMILES): CNC(=O)N(C)CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1
InChIKey: RGLSIOAWUHXTFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 442.97, ALogP 4.87, HBA 3, HBD 1, PSA 40.51, QED 0.61
Compound (SMILES): CN1C=NC2C(NC3CCCC3)=NC=NC21
InChIKey: QIXIBVNYHPVTHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 219.29, ALogP 0.63, HBA 5, HBD 1, PSA 52.35, QED 0.7
Compound (SMILES): CC(C)(C)Oc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: WJRLJVDPLVBBIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.48, ALogP 4.55, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CC(C)Oc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: UGFICLCETJAZBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 402.44, ALogP 4.3, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CCSc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: BQCBLVQBDDUESJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.48, ALogP 4.63, HBA 5, HBD 0, PSA 64.35, QED 0.58
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(NC(=O)CCN2CCOCC2)c2c1C(=O)c1ccccc1C2=O
InChIKey: FSMRMUDCRVGEFR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 520.59, ALogP 1.78, HBA 8, HBD 2, PSA 117.28, QED 0.46
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCCC(c2ccccc2)=N1
InChIKey: QLIJOARBFPIACM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.22, ALogP 4.09, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): S=C(c1ccc(Cl)c(Cl)c1)N1CCCC(c2ccccc2)=N1
InChIKey: RFLBIXTXWXYDTK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 349.29, ALogP 5.17, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)COc2ccccc2)c1NCCc1ccccc1
InChIKey: SPCMPXJUKGCALR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity to Adenosine A1 receptor in bovine cortical membranes by [3H]N6-cyclohexyl adenosine displacement.
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 478.98, ALogP 4.95, HBA 7, HBD 1, PSA 78.27, QED 0.24
Compound (SMILES): CC(C)COc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: YZEZCHQEXAVVGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 398.48, ALogP 4.41, HBA 5, HBD 0, PSA 73.58, QED 0.61
Compound (SMILES): C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCCC4)cccc2C3=O)CCCCC1.[I-].[I-]
InChIKey: CVURJXOCYKLERG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 546.71, ALogP 4.38, HBA 4, HBD 2, PSA 92.34, QED 0.41
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCCO)nc21
InChIKey: SGXFRGLRYZSEDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.39, ALogP 2.3, HBA 6, HBD 3, PSA 90.38, QED 0.73
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCO)nc21
InChIKey: NLDQVMDBRMGUMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 313.36, ALogP 1.91, HBA 6, HBD 3, PSA 90.38, QED 0.8
Compound (SMILES): C[C@]12CCC([PH](=O)O)=CC1=CCc1cc(Cl)ccc12
InChIKey: UAUZBNZBYMGCIQ-HNNXBMFYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 294.72, ALogP 4.22, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1
InChIKey: LNEYYODFMSUKGY-UXBLZVDNSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of norA-mediated ethidium bromide efflux in methicillin-resistant Staphylococcus aureus SA-1199B by spectrofluorometric analysis
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(NC)nc21
InChIKey: BWCZNIUFCCTZBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 283.34, ALogP 2.27, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): COc1ccc(Cn2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIKey: WRMHPOHHEMATJL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.46, ALogP 1.82, HBA 8, HBD 1, PSA 97.07, QED 0.66
Compound (SMILES): CC(C)(C)/N=C\Nc1nc2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2[nH]1
InChIKey: VFLWQEHCDWIAKR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.45, ALogP 1.94, HBA 6, HBD 2, PSA 97.07, QED 0.61
Compound (SMILES): CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@](O)(C(CC23)C14)C5[C@H]6OC(C)=O
InChIKey: ZEBMMHUDQRRILP-SRMUXAQSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity of Norditerpenoid Alkaloids at rat neuronal alpha7-type nicotinic acetylcholine receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.59, ALogP 1.45, HBA 7, HBD 2, PSA 88.46, QED 0.61
Compound (SMILES): O=C(O)c1ccc2c(c1)CCc1ccccc1-2
InChIKey: KDKMJRJRONOCSH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 224.26, ALogP 3.15, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: ICSUPTZKVJGDQG-XDQVBPFNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cells.
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.49, ALogP -1.06, HBA 6, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): Cc1c(C2=CCN(CCN3CCNC3=O)CC2)c2ccccc2n1-c1ccc(F)cc1
InChIKey: QNKNONFOUXSKRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.52, ALogP 4.19, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): CC(C)N1CCN(CCN2CCC(c3c[nH]c4cc(Cl)ccc34)CC2)C1=O
InChIKey: LSMDWDOOOHZEDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.94, ALogP 4.15, HBA 2, HBD 1, PSA 42.58, QED 0.84
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCOCC4)ccc2C3=O)CCOCC1.[I-].[I-]
InChIKey: VMYRNRBWUSWFCK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 550.66, ALogP 2.07, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC4)ccc2C3=O)CCCC1.[I-].[I-]
InChIKey: AJUQIQLKZHZARO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 518.66, ALogP 3.6, HBA 4, HBD 2, PSA 92.34, QED 0.45
Compound (SMILES): Cc1ccc2c(C3CCN(CCN4CCN(C(C)C)C4=O)CC3)c[nH]c2c1
InChIKey: QGVAEWBRFSNZBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 368.53, ALogP 3.8, HBA 2, HBD 1, PSA 42.58, QED 0.87
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(N)nc21
InChIKey: FKILDBZQNRAKED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.31, ALogP 1.81, HBA 5, HBD 1, PSA 75.35, QED 0.85
Compound (SMILES): CN(C)/C=N/c1nc2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2[nH]1
InChIKey: JVHGGXPKUOPZRZ-RQZCQDPDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 330.39, ALogP 0.93, HBA 6, HBD 1, PSA 88.28, QED 0.63
Compound (SMILES): COc1cc(Cn2c(/N=C3/CCCN3C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc(OC)c1OC
InChIKey: SYJITPNVVAEGJT-IADYIPOJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 536.63, ALogP 3.01, HBA 10, HBD 0, PSA 105.11, QED 0.39
Compound (SMILES): CCCSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: RYDCKTDRWUDOFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 4.88, HBA 5, HBD 0, PSA 64.35, QED 0.55
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMSLNRUNVUAOJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 323-378
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: PKVBGKUACUZPER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 2.40-3.55
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: JTXVBGNJVYUFNK-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 729.46 nM (pChEMBL 6.139999866485596)
Descriptors: MW 554.76, ALogP 4.15, HBA 5, HBD 3, PSA 125.58, QED 0.35
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1C
InChIKey: KIRQVCXFBXDMRQ-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1798.87 nM (pChEMBL 5.75)
Descriptors: MW 565.72, ALogP 0.9, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): COC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: XITXJWXDVLVJHN-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.62, ALogP 1.92, HBA 6, HBD 3, PSA 145.89, QED 0.32
Compound (SMILES): Cc1c(C)c2cc(OCc3ccccc3)c(O)cc2oc1=O
InChIKey: NQGPNJBRKKWSBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): Cc1ccnc(CNC(=O)Cn2c(C#N)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F
InChIKey: IFDUYEWXRUUGCH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 457.42, ALogP 1.87, HBA 8, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): Cc1c(C)c2ccc(OC(C)c3ccccc3)cc2oc1=O
InChIKey: QFJGCDWXDUDFAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 294.35, ALogP 4.55, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CNC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TYMQNVQSZHECHF-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.64, ALogP 2, HBA 5, HBD 4, PSA 145.45, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: ZSBUPDFCHJYDDP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 611.7, ALogP 5.29, HBA 7, HBD 2, PSA 134.12, QED 0.15
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(C)CC
InChIKey: HQFOINUBSRTORQ-CTOTTWEZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 573.77, ALogP 3.46, HBA 8, HBD 4, PSA 152.29, QED 0.22
Compound (SMILES): CCC1=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: UJAZDXIAIGDQSX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 607.66, ALogP 3.8, HBA 9, HBD 2, PSA 160.42, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)c1
InChIKey: LJPUJNBCWHTDLT-JDXGNMNLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 597.74, ALogP 3.57, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): CCCCC1=NC(Cl)=C(C(=O)O)C(C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FFGOUCLZEVSODP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 464.96, ALogP 4.86, HBA 6, HBD 2, PSA 107.36, QED 0.46
Compound (SMILES): CC(c1cccc(O)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: NAGZZNDAPGZOFB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 296.41, ALogP 3.27, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JJLGQWCKMHPBEB-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 35.97 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): Cc1ncccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: ZWUFFLCHMLJDOS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 391.48, ALogP 2.23, HBA 6, HBD 2, PSA 88.91, QED 0.61
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: VIQGIWIWABCQHU-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 478.62, ALogP 3.42, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: KNBFBAKJXMBBBG-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 3597.49 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.61, ALogP 2.67, HBA 5, HBD 3, PSA 129.24, QED 0.35
Compound (SMILES): COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: HPELWHQWTSQFOC-NDEPHWFRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 269.77 nM (pChEMBL 6.570000171661377)
Descriptors: MW 598.81, ALogP 4.64, HBA 6, HBD 3, PSA 142.65, QED 0.2
Compound (SMILES): Oc1cccc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: HZZCYHBEEHSRRI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 358.49, ALogP 4.3, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): COC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KKNAAPVJEPGURT-UPVQGACJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): COC(=O)[C@H]1CCC[C@H](C)N1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ONXYHSNJRFTIRY-RIEVBORMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 2098.94 nM (pChEMBL 5.679999828338623)
Descriptors: MW 536.65, ALogP 2.96, HBA 6, HBD 3, PSA 142.65, QED 0.23
Compound (SMILES): COc1cccc(C(c2ccc(C(C)(C)C)cc2)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: POUSMXNITPRXFI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.62, ALogP 5.9, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCCC2
InChIKey: RMBDGDFCQUTEBF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.36, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KLNHCORKYXXGEP-JWEFNPAHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 666.9, ALogP 4.55, HBA 6, HBD 5, PSA 140.23, QED 0.19
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: WHESDQYRTIPYOT-BTMBRXEJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 679.95, ALogP 4.46, HBA 6, HBD 5, PSA 134.24, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OCCc2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: PIXIENULWHGBCZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 568.62, ALogP 4.14, HBA 6, HBD 2, PSA 100.21, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCCC2)cc1
InChIKey: RNNMXTSTLVYYQG-FQEVSTJZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.56, ALogP 2.18, HBA 4, HBD 3, PSA 116.35, QED 0.46
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)cc1
InChIKey: KWZVQZYBWLFLOA-TWVZQSRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 6, PSA 188.95, QED 0.23
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O)C(C)CC
InChIKey: QJVBGGFSEUUFEP-MLJQLLOASA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 501.67, ALogP 2.82, HBA 6, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: RKRQAWUHVNRFPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(=O)O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: QBCDWYYFGNYODX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 579.61, ALogP 3.33, HBA 8, HBD 3, PSA 171.42, QED 0.17
Compound (SMILES): CCC1=C(C(=O)NC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: QYNUTROASKYRGA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 606.68, ALogP 3.38, HBA 8, HBD 3, PSA 163.22, QED 0.16
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCC(=O)O)C(C)CC
InChIKey: XVTCDIZSUXTOLE-FMUXTNLRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 572.74, ALogP 2.33, HBA 7, HBD 6, PSA 183.16, QED 0.15
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)O
InChIKey: BTJOVRIUFYIFDU-IEIUARPUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 614.78, ALogP 4.43, HBA 6, HBD 6, PSA 169.85, QED 0.18
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: ZBOHPZBQBYFWDK-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 73.96 nM (pChEMBL 7.130000114440918)
Descriptors: MW 558.66, ALogP 2.89, HBA 6, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3)cc2o1
InChIKey: WVKLERKKJXUPIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 320.27, ALogP 4.39, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCc3ccccc3)cc2o1
InChIKey: DQQCMCHMGYUJJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAOB
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.37, ALogP 5.04, HBA 3, HBD 0, PSA 39.44, QED 0.49
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DWZXGZAHYQTPLP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells; range 6.9-9.7
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 439.26, ALogP 5.49, HBA 6, HBD 2, PSA 97.35, QED 0.39
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MZVQWKGRAPMHIJ-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.55, ALogP 2.54, HBA 4, HBD 4, PSA 125.14, QED 0.32
Compound (SMILES): CCCCN1CCC(COC(=O)c2c3n(c4ccccc24)CCCCO3)CC1
InChIKey: FBUHEYRHDPWJEF-UHFFFAOYSA-N
Target: Serotonin 4 (5-HT4) receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q6Q253
Assay: Compound was evaluated for its ability to inhibit the binding of 5-HT4 receptor radioligand [125I]SB 207710 to piglet hippocampal membrane
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.52, ALogP 4.48, HBA 5, HBD 0, PSA 43.7, QED 0.69
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIKey: FQNUHXFUIXFXDG-CTWQIRSUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.72, ALogP 2.98, HBA 7, HBD 5, PSA 163.29, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCc3ccccc3C2)c1
InChIKey: AUWXTWMVJPBPIG-MHZLTWQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 512.64, ALogP 3.6, HBA 4, HBD 3, PSA 116.35, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12
InChIKey: AFDMKZBWSPXVRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 311.29, ALogP 3.59, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): CCCCN1C(=O)CC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FNEABXZJILEWBM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.57, ALogP 4.37, HBA 5, HBD 1, PSA 95.08, QED 0.57
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UDNCERAWBHKPAT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.57, ALogP 4.37, HBA 5, HBD 1, PSA 95.08, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: YCBRJFDQRREGOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 8.7-10.2
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.84, ALogP 4.84, HBA 7, HBD 2, PSA 106.58, QED 0.42
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: NSZSJKTXNFAKNL-IBGZPJMESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.5, ALogP 1.76, HBA 4, HBD 4, PSA 125.14, QED 0.35
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)OC3CCCCC3)CC2)c1
InChIKey: QUNACXAPDQGEJP-LJAQVGFWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 79.98 nM (pChEMBL 7.099999904632568)
Descriptors: MW 590.75, ALogP 4.13, HBA 6, HBD 3, PSA 142.65, QED 0.19
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)c(C(C)C)c1
InChIKey: QFTDSPKCTARVTE-NHZFLZHXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 460.26 nM (pChEMBL 6.340000152587891)
Descriptors: MW 673.92, ALogP 5.79, HBA 5, HBD 4, PSA 145.45, QED 0.13
Compound (SMILES): CCCCNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: XEGPANWEKRBHLY-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.58, ALogP 2.93, HBA 4, HBD 4, PSA 125.14, QED 0.21
Compound (SMILES): CC(C)CC(c1cccc(O)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: WOISGNJACAUTGW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 338.5, ALogP 4.3, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: KVCSJPATKXABRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 3.67, HBA 4, HBD 1, PSA 46.5, QED 0.85
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C#N)cc3)cc2oc1=O
InChIKey: DKTHHEPEMVDINA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
InChIKey: AVOGZFCXVGYVQZ-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1cccc(F)c1
InChIKey: RFEHYTXXQXNSOO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.63, ALogP 3.65, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1
InChIKey: QCNWWNZUDOKUHR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 566.63, ALogP 3.65, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1cccc(Cl)c1
InChIKey: YPRBAEIXVWNGTP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 583.09, ALogP 4.16, HBA 7, HBD 2, PSA 117.28, QED 0.35
Compound (SMILES): COc1ccc(CCc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: SJUSTHFZNREMSJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.35, ALogP 1.98, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): O=c1ccoc2cc(OCc3ccccc3)ccc12
InChIKey: YWVWZOJGNFBRHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1
InChIKey: YFSVEQAACJQEOL-KRWDZBQOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.51, ALogP 2.66, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)OCc3ccccc3)CC2)c1
InChIKey: JYRCIWGRWDHTID-PMERELPUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 66.99 nM (pChEMBL 7.170000076293945)
Descriptors: MW 598.73, ALogP 4, HBA 6, HBD 3, PSA 142.65, QED 0.14
Compound (SMILES): Oc1cccc(CN2CCN(Cc3ccccc3)CC2)c1
InChIKey: WMAGEFBUJAVGMR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.39, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIKey: BPAHELUFQXKRPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 325.32, ALogP 3.9, HBA 5, HBD 0, PSA 82.58, QED 0.41
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1C
InChIKey: XASLMEPRPDINAK-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 779.83 nM (pChEMBL 6.110000133514404)
Descriptors: MW 500.67, ALogP 3.05, HBA 5, HBD 3, PSA 125.58, QED 0.38
Compound (SMILES): COc1ccc(CCc2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: UITWIOYIFWIKKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.37, ALogP 1.99, HBA 7, HBD 2, PSA 109.17, QED 0.74
Compound (SMILES): COc1cc(CCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: QYIHJSDMFLRWOE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.4, ALogP 2, HBA 8, HBD 2, PSA 118.4, QED 0.69
Compound (SMILES): COc1ccc(/C=C/c2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: AXGUTJCVVMEQAI-ONEGZZNKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.36, ALogP 2.38, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): CCCCN1CCC(COC(=O)c2c3n(c4ccccc24)CCO3)CC1
InChIKey: PDKWAHWPUBNFCD-UHFFFAOYSA-N
Target: Serotonin 4 (5-HT4) receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q6Q253
Assay: Compound was evaluated for its ability to inhibit the binding of 5-HT4 receptor radioligand [125I]SB 207710 to piglet hippocampal membrane
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 356.47, ALogP 3.7, HBA 5, HBD 0, PSA 43.7, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: ASJMGIDIRXYFDQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.38, ALogP 3.95, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): COC(=O)[C@H]1[C@@H](C)CCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JBRZKFRUJRRAOM-RIEVBORMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1798.87 nM (pChEMBL 5.75)
Descriptors: MW 536.65, ALogP 2.81, HBA 6, HBD 3, PSA 142.65, QED 0.23
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: FVLGQHJQXSNNFU-NDEPHWFRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 26.98 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.68, ALogP 3.36, HBA 5, HBD 3, PSA 119.59, QED 0.23
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(C#N)c3)cc2oc1=O
InChIKey: KVCCRDOTNLCYNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ORVQAEPSSZSIJP-NDEPHWFRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 690.24 nM (pChEMBL 6.159999847412109)
Descriptors: MW 554.8, ALogP 5.49, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): O=c1oc(/C=C/c2ccccc2)nc2ccccc12
InChIKey: KBAXULDFOCTUNQ-ZHACJKMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 3.36, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2oc1=O
InChIKey: LJJMTUBXYXGLKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 325.32, ALogP 3.9, HBA 5, HBD 0, PSA 82.58, QED 0.41
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C=O)CC2)c1
InChIKey: VVZXKVGDWVTRBJ-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 219.79 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.6, ALogP 2.45, HBA 5, HBD 3, PSA 133.42, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)OCc3ccccc3)C2)c1
InChIKey: WUHZDISXNUSPHK-JDXGNMNLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 598.73, ALogP 4, HBA 6, HBD 3, PSA 142.65, QED 0.14
Compound (SMILES): Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: QYNQDOYOHRANSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 267-453
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 582.05, ALogP 4.85, HBA 8, HBD 1, PSA 100.06, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OCc2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: MVUYRJDAYOGRLE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 554.59, ALogP 4.1, HBA 6, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): FC(F)(F)c1cc(COC2C3CCN(CC3)C2C(Cc2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: KJQHHFWZKACGAF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 533.56, ALogP 7.73, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): Cc1cc(C)cc(COC2C3CCN(CC3)C2C(Cc2ccccc2)c2ccccc2)c1
InChIKey: IGJOBCGNZPJBJN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 425.62, ALogP 6.31, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CNC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DISOALCEZYDTJI-BJKOFHAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.64, ALogP 2.14, HBA 5, HBD 4, PSA 145.45, QED 0.27
Compound (SMILES): Cc1c(C)c2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2oc1=O
InChIKey: BRERGZBXULHYOT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 370.27, ALogP 4.68, HBA 3, HBD 0, PSA 39.44, QED 0.29
Compound (SMILES): Cc1c(C)c2ccc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2oc1=O
InChIKey: DQTHWPVVIBFRCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 370.32, ALogP 3.81, HBA 7, HBD 0, PSA 125.72, QED 0.38
Compound (SMILES): Nc1ncc(CCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(N)n1
InChIKey: BGHRPMFGMOHAJK-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against Recombinant human thymidylate synthase (TS)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.42, ALogP 0.86, HBA 7, HBD 5, PSA 181.52, QED 0.39
Compound (SMILES): CC(C)(C)n1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: BKGNWAOTMICOMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 632-1003
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.89, ALogP 4.79, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): Cc1ccc(COc2ccc(-c3nnn(CCO)n3)cc2)cc1
InChIKey: IMXNVUWEWYCMCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.36, ALogP 2.22, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)C(=O)N1
InChIKey: HVNJSMJGJDSBBV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 570.64, ALogP 4.26, HBA 6, HBD 2, PSA 100.21, QED 0.35