lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[n+]2ccc3ccccc3c2)C(C)(C)C)cc1
InChIKey: BWCKQOYTRLERPB-QAQBJLFZSA-O
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 744.91, ALogP 4.13, HBA 7, HBD 6, PSA 152.9, QED 0.1
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)OCc2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DWNJFAZEABXSLP-WEQIQEPWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 856.03, ALogP 5.78, HBA 9, HBD 7, PSA 187.35, QED 0.06
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: PFFFHJSPLQDPLU-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.72, ALogP 0.67, HBA 6, HBD 3, PSA 126.57, QED 0.58
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)/C=C/c2cccc(-c3ccc(C)cc3)c2)cc1.[Cl-]
InChIKey: HBPIUUBLISVOIE-XHMOQMQQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.74, ALogP 10.23, HBA 1, HBD 1, PSA 29.1, QED 0.15
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc3OCC2)cc1)C1CCOCC1.[I-]
InChIKey: FKKVJVACZHVQDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 551.63, ALogP 6.93, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): O=C(CCc1cccc([N+](=O)[O-])c1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: WVJAMCPRGBBXNQ-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.3, ALogP 0.48, HBA 7, HBD 3, PSA 160.48, QED 0.32
Compound (SMILES): c1ccc(-c2cnc(Nc3ccc(-c4cocn4)cc3)o2)cc1
InChIKey: HMOOZKVTHBORDB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.32, ALogP 4.74, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: QQKCLPWCRIGNMI-KKUMJFAQSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.48, ALogP 0.63, HBA 5, HBD 3, PSA 107.02, QED 0.62
Compound (SMILES): N#Cc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CC2
InChIKey: NKONARVCMJMDHP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 27.03, QED 0.84
Compound (SMILES): O=C1OCc2c1cc1ccccc1c2-c1ccncc1
InChIKey: NHMWGLKYEXYIAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 261.28, ALogP 3.57, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C1OCc2c1cc1ccccc1c2-c1ccccc1
InChIKey: YKQZHWOLYXLWSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 260.29, ALogP 4.18, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(-c2c3c(cc4ccccc24)C(=O)OC3)cc1
InChIKey: HVARVRRTFRCGFB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.32, ALogP 4.19, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIKey: WGXFGOIOARMSLN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 356.9, ALogP 5.29, HBA 4, HBD 0, PSA 33.43, QED 0.6
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccccc3Cl)c(C)nn12
InChIKey: YMEQRXGZQUEWEB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.9, ALogP 5.29, HBA 4, HBD 0, PSA 33.43, QED 0.6
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3c(Cl)cc(Cl)cc3Cl)c(C)nn12
InChIKey: WQUDKLNARYWYOA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 425.79, ALogP 6.6, HBA 4, HBD 0, PSA 33.43, QED 0.45
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3)=NN2C(C)=O)cc1
InChIKey: DBHNGALCTKSHMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)CC3)cc1.[I-]
InChIKey: YRPZVNLTXNWNQZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.63, ALogP 6.76, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): Cc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(C[N+]4(C)CCCCC4)cc3)c2)cc1.[I-]
InChIKey: XVHCDLSCKCQZOV-PUBYZPQMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.6, ALogP 6.44, HBA 1, HBD 1, PSA 29.1, QED 0.36
Compound (SMILES): Cc1nc(C)c(-c2ccc(Nc3ncc(-c4ccccc4)o3)cc2)o1
InChIKey: PASDMUUHJKHCHN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 331.38, ALogP 5.36, HBA 5, HBD 1, PSA 64.09, QED 0.55
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnc(C)o1
InChIKey: XKENCHKSGWGOTP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 347.37, ALogP 5.06, HBA 6, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): C=C(/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(C)C
InChIKey: KKXDNPAQGRATDU-JJFYIABZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.49, ALogP 7.05, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCC/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ZODFDPOWQOXZOI-SCDVKCJHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.45, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)NC2CCCCNC2=O)ccc1-c1ccccc1
InChIKey: UJOSAVYAWJYRDR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 577.53, ALogP 6.07, HBA 3, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2cc(C(=O)NC3CCCCNC3=O)ccc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: QWTXWQVVUIMNOD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.03, ALogP 4.68, HBA 6, HBD 3, PSA 114.99, QED 0.37
Compound (SMILES): C=C1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: JSBQQOOLRVTWCM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.37, ALogP 5.46, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(C)cc1
InChIKey: OTKYBHJATNXEPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.35, ALogP 3.4, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1
InChIKey: KIWCTSOQYFKCKB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.77, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1ocnc1C
InChIKey: CLQRVCGNXRZWDZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.37, ALogP 5.06, HBA 6, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): O=C1OCc2c1cc1ccccc1c2-c1ccc2c(c1)OCO2
InChIKey: WBTJWOYZIWBQQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 304.3, ALogP 3.91, HBA 4, HBD 0, PSA 44.76, QED 0.64
Compound (SMILES): O=C1NCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3
InChIKey: XRZGQLGVCYUFLE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 347.33, ALogP 3.21, HBA 5, HBD 1, PSA 66.02, QED 0.73
Compound (SMILES): CC/C(C)=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: WLEYQRHXERCYNY-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.45, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/C1CCCCC1)Oc1ccc(F)cc1-3
InChIKey: JSEOKPFLGWDHHR-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 389.51, ALogP 7.41, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): CC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: JVLBGBDQWIMMLO-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.66, ALogP 1.86, HBA 5, HBD 3, PSA 134.12, QED 0.28
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1
InChIKey: GEIDRYBJURDUSW-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 381.48, ALogP 1.17, HBA 5, HBD 3, PSA 100.35, QED 0.6
Compound (SMILES): Cn1cnc(-c2ccsc2)c1
InChIKey: BISDRUPVBMQZBH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.23, ALogP 2.15, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): c1ccc(C[C@H]2COC(c3ccsc3)=N2)cc1
InChIKey: HUHVJSXYULHZJW-ZDUSSCGKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.33, ALogP 3.14, HBA 3, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): COc1ccc(-c2c[nH]c(Cc3ccc(C)cc3)n2)cc1
InChIKey: GOGOZAKGICXBRX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 278.36, ALogP 3.98, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): COc1cccc(-c2c3c(cc4ccccc24)C(=O)OC3)c1
InChIKey: MTUMHWGPKAGBFP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 290.32, ALogP 4.19, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): Cc1cc(N2CCCCC2)n2nc(C)c(-c3ccc(Cl)cc3Cl)c2n1
InChIKey: IWHZSCUYNSODEE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.3, ALogP 5.31, HBA 4, HBD 0, PSA 33.43, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: SDTLZBKGRGUYBM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 585.98, ALogP 7, HBA 3, HBD 1, PSA 52.65, QED 0.23
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/C#N)Oc1ccc(F)cc1-3
InChIKey: WZHDIERNMYGFAD-LSCVHKIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 332.38, ALogP 5.36, HBA 3, HBD 1, PSA 45.05, QED 0.66
Compound (SMILES): CCOC(=O)COC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1
InChIKey: WBNUCLPUOSXSNJ-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: inhibition of platelet aggregation in human platelet rich plasma
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.47, ALogP 0.47, HBA 7, HBD 3, PSA 143.55, QED 0.18
Compound (SMILES): Oc1[nH]c(Nc2ccc(Br)c(Br)c2)nc2ncnc1-2
InChIKey: RXTCNVZMISLRJJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.02, ALogP 3.28, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1cc2cc3c(cc2c(-c2ccc4c(c2)OCO4)c1C)OCO3
InChIKey: NYQYXBLZRVXDMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.34, ALogP 4.58, HBA 4, HBD 0, PSA 36.92, QED 0.66
Compound (SMILES): O=C1OC(=O)c2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3
InChIKey: CCKAXAFFTGLODL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 362.29, ALogP 3.27, HBA 7, HBD 0, PSA 80.29, QED 0.49
Compound (SMILES): CCCC1CCCCN1c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: ZRWITNUYAJGLRV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 417.38, ALogP 6.48, HBA 4, HBD 0, PSA 33.43, QED 0.49
Compound (SMILES): Cc1cc(N2CCOCC2)n2nc(C)c(-c3ccc(Cl)cc3Cl)c2n1
InChIKey: VEYICMVGAGTXTM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.28, ALogP 4.16, HBA 5, HBD 0, PSA 42.66, QED 0.67
Compound (SMILES): O=C(O)c1cccc(Cn2cnc(-c3ccsc3)c2)c1
InChIKey: APQUMFPQSGGSDH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.34, ALogP 3.36, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cnn12
InChIKey: CAUGNRPMSVHRFC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.32, ALogP 5.64, HBA 4, HBD 0, PSA 33.43, QED 0.56
Compound (SMILES): O[C@@H]1Cc2cccc(I)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: FHYAUNJNVMGZQN-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.33, ALogP 4, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3ccc(-c4ccccc4)cn3)ccc1c2-c1ccccc1
InChIKey: NCUCIXBWINDTQE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.5, ALogP 6.82, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COc1ccc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)OC3)cc1OC
InChIKey: YYPFAIGJJDNPII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.35, ALogP 3.92, HBA 6, HBD 0, PSA 63.22, QED 0.66
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2nc3ccccc3[nH]2)C(C)(C)C)cc1
InChIKey: AEJMIBHXONFIJT-SZSCFNLPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 760.94, ALogP 4.06, HBA 8, HBD 7, PSA 177.7, QED 0.08
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3CC2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: REMWHFWKWGUPSX-DGEALEDXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 708.86, ALogP 3.97, HBA 8, HBD 6, PSA 158.25, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: CSMHYSGEPNQJPO-KSBVRXGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 746.91, ALogP 4.54, HBA 8, HBD 7, PSA 177.7, QED 0.08
Compound (SMILES): CN(C)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding activity against dopamine receptor D2 from homogenized rat brain, using [3H]spiperone as the radioligand.
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCO3)cc1.[I-]
InChIKey: JPXJJPBDZFRFPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 527.69, ALogP 6.31, HBA 4, HBD 1, PSA 56.79, QED 0.35
Compound (SMILES): CC1(CCC(=O)NC(Cn2cncn2)CP(=O)(O)O)SCCS1
InChIKey: ODXSTNIZJNXYRL-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.43, ALogP 0.92, HBA 7, HBD 3, PSA 117.34, QED 0.57
Compound (SMILES): CCCc1cc(=O)n(Cc2ccccc2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GPHKXRPREJMHKY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.59, ALogP 3.69, HBA 9, HBD 1, PSA 124.76, QED 0.28
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/C=O)Oc1ccc(F)cc1-3
InChIKey: DWRXZZOJNRAGLX-LSCVHKIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration for antagonistic activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 335.38, ALogP 5.03, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CC(C)=C/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VRWXHHASXOUVMH-FBHDLOMBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 361.46, ALogP 6.8, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3
InChIKey: YXKBVHXOKVRRKO-IWIPYMOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.5, ALogP 7.16, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(Cl)cc2)c(N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: FBKJXYVRFOSKLQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.88, ALogP 7.02, HBA 2, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)c4ccsc4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: PGKUMSSGPVUVCU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 667.74, ALogP 6.61, HBA 9, HBD 1, PSA 97.94, QED 0.16
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: YCJOYRXLFOTOAW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 628.68, ALogP 5.44, HBA 8, HBD 2, PSA 109.97, QED 0.19
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3ccc4ccccc4n3)ccc1c2-c1ccccc1
InChIKey: DEMHJSQHAOGBMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.46, ALogP 6.3, HBA 4, HBD 0, PSA 48.42, QED 0.32
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccc(Cl)cn1)C1CCCCC1
InChIKey: OLDOVNHRYKANBI-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 297.86, ALogP 4.4, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NOC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: ARKXMZVKTXQLIR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 630.65, ALogP 4.98, HBA 9, HBD 2, PSA 119.2, QED 0.16
Compound (SMILES): C=CC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: NRKJNLGDLQHQNW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 611.65, ALogP 5.42, HBA 8, HBD 1, PSA 97.94, QED 0.16
Compound (SMILES): CN(O)C(=O)c1ccc(-c2ccc(Cl)cc2)c(N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: BSFVUCOLFARLEH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 530.85, ALogP 6.78, HBA 3, HBD 1, PSA 60.85, QED 0.23
Compound (SMILES): CCCc1cc(=O)n(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LSVCOIOCRBCFSB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.46, ALogP 2.39, HBA 7, HBD 1, PSA 98.46, QED 0.53
Compound (SMILES): CCCCc1cc(=O)n(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GSNMARCHVLZNCA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.49, ALogP 2.79, HBA 7, HBD 1, PSA 98.46, QED 0.5
Compound (SMILES): CCCc1c(C)c(=O)n(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GKAOVUZSXLQJGS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 416.49, ALogP 2.7, HBA 7, HBD 1, PSA 98.46, QED 0.52
Compound (SMILES): O=C([C@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1
InChIKey: IEPYCHWOKPVQIY-QFBILLFUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 340.47, ALogP 2.79, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: CHRGPXOYOHYPAP-GGAORHGYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.51, ALogP 2.49, HBA 6, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YQDDALASDIGIHO-KJMNMTOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells determined by competitive inhibition of 1 nM [3H]DPDPE.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 599.69, ALogP -0.41, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: LKSPKYMQSGHZEA-GGAORHGYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.52, ALogP 2.91, HBA 6, HBD 2, PSA 95, QED 0.43
Compound (SMILES): CN1C(=S)C(C)(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: RIAZXZRDAZBVMK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.39, ALogP 3.36, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccccn3)CC2)cc1
InChIKey: LFKNMWWWQLOXKE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.56, ALogP 4.07, HBA 5, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cnccn3)CC2)cc1
InChIKey: NAVVYTVXMQUKNO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 424.55, ALogP 3.47, HBA 6, HBD 0, PSA 75.63, QED 0.41
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccnc3)CC2)cc1
InChIKey: FAZLRTUIRXGMGN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.56, ALogP 4.07, HBA 5, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1
InChIKey: FBQUXLIJKPWCAO-AZIFJQEOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity to mouse EP3 receptor by competitive binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.6, ALogP 2.94, HBA 7, HBD 2, PSA 93.06, QED 0.27
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCSCCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IZHJCSHFOPUFEW-WJLXUBJISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.58, ALogP 3.62, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)NC(C)C)CC2)cc1
InChIKey: FWXQEINBRJTOSP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.57, ALogP 3.95, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC(C)C)CC2)cc1
InChIKey: HMRCFAPWUJGFPW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 418.58, ALogP 4.63, HBA 5, HBD 0, PSA 59.08, QED 0.37
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OC(C)C)CC2)cc1
InChIKey: LVCDOFXANXULSM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.55, ALogP 4.38, HBA 5, HBD 0, PSA 59.08, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
InChIKey: RWUXFWACUXDNKY-HLTSFMKQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against enzyme S-adenosyl-homocysteine hydrolase of human placenta
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 281.25, ALogP -1.1, HBA 8, HBD 4, PSA 130.31, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(C)=O)cc2)CC1
InChIKey: ZYPSPPAGXNKFQM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.42, ALogP 2.43, HBA 5, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)O
InChIKey: IXCUJFRBJKGYEX-KIQRJQQFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCSCC(=O)O
InChIKey: HZBQZRYBXKBYMJ-OMNKJVMTSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1
InChIKey: YTEDUXKJYQFEKR-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 517.71, ALogP 4.91, HBA 6, HBD 1, PSA 88.18, QED 0.3
Compound (SMILES): CN1C(=S)C(C(=O)Nc2ccccc2)c2cccnc21
InChIKey: XSWFYMGWWIUBBO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 283.36, ALogP 2.58, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): Cc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(C)cc4n3C)n(C)c2c1
InChIKey: RIWLLXKPZKILLE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.59, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccc(Cl)cc3n2C)c(C(=O)Nc2ccccc2)c2ccc(Cl)cc21
InChIKey: MDHSVFAJRLCBEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 631.61, ALogP 9.28, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc([N+](=O)[O-])ccc3n2C)c(C(=O)Nc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIKey: MGEHDKGYSLPVOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 652.71, ALogP 7.79, HBA 10, HBD 2, PSA 154.34, QED 0.09
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCCCC)CC2)cc1
InChIKey: OSENGOVQGXZHHZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 418.58, ALogP 4.77, HBA 5, HBD 0, PSA 59.08, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(Cc3nccs3)CC2)cc1
InChIKey: RURVOBDSGULLAW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.6, ALogP 4.49, HBA 6, HBD 0, PSA 45.67, QED 0.38
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IGRHMJRVBYYCFZ-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.52, ALogP 3.83, HBA 4, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: XJDMSHQBMRWTHV-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.98, ALogP 4.1, HBA 4, HBD 3, PSA 86.99, QED 0.26
Compound (SMILES): CC(=O)Oc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(OC(C)=O)ccc3n1C)n2C
InChIKey: DQTFQGFYHRMPLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 678.79, ALogP 7.82, HBA 10, HBD 2, PSA 120.66, QED 0.09
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1
InChIKey: YTEDUXKJYQFEKR-AREMUKBSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 517.71, ALogP 4.91, HBA 6, HBD 1, PSA 88.18, QED 0.3
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](CO)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UFCWZCWTDINVOS-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 505.66, ALogP 3.25, HBA 7, HBD 2, PSA 108.41, QED 0.31
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc3ccccc3c2c2ccccc12
InChIKey: LDPNVJBXUQDGFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: The compound was tested for their binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.46, ALogP 4.3, HBA 4, HBD 0, PSA 28.6, QED 0.5
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: MUXRJLRPFWRNBH-BFFDIYQRSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.99, ALogP 4.32, HBA 4, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YQDDALASDIGIHO-NULUGNBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells determined by competitive inhibition of 1 nM [3H]DPDPE.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 599.69, ALogP -0.41, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(C)ccc3n1C)n2C
InChIKey: TUPADNGSOVYYFT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.59, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(Cl)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(Cl)ccc21
InChIKey: QQYQXWACNBHSDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 631.61, ALogP 9.28, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): c1ccc(CCN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: WJAIIPYAGQTWCG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 305.46, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](Cc3ccncc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: VTWBFMFJUOTCOL-MUUNZHRXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 566.74, ALogP 4.89, HBA 7, HBD 1, PSA 101.07, QED 0.26
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIKey: PLVZHSOTHXAZMF-OLKWKJITSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.58, ALogP 3.82, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C(C)(C)O)CC2)cc1
InChIKey: YDZORJBZHVTZSS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 404.55, ALogP 3.13, HBA 5, HBD 1, PSA 70.08, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CSCC)CC2)cc1
InChIKey: QMUNKLLETTWTBJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.62, ALogP 4.12, HBA 5, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: JXOCVUPTHGIJET-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 436.6, ALogP 4.61, HBA 4, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C3CCC3)CC2)cc1
InChIKey: HZCFDQSTHWNXEC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 400.56, ALogP 4.16, HBA 4, HBD 0, PSA 49.85, QED 0.41
Compound (SMILES): COc1ccc(OCF)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: HNCYVWMTXRPXGY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [11C]DAA1106 from PBR (peripheral benzodiazepine receptor) of rat brain
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 413.42, ALogP 5.49, HBA 4, HBD 0, PSA 48, QED 0.49