lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)cc(Br)c1O
InChIKey: WNQWQFCCWRLIQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 551.55, ALogP 5.33, HBA 5, HBD 3, PSA 79.82, QED 0.29
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)cc(I)c1O
InChIKey: PPVRBYRABRHCHT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 598.55, ALogP 5.18, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)c(Cl)cc1O
InChIKey: VJPOLESRAGTWGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 507.1, ALogP 5.23, HBA 5, HBD 3, PSA 79.82, QED 0.32
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)c(Br)cc1O
InChIKey: HOFDOARITXAZBQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 551.55, ALogP 5.33, HBA 5, HBD 3, PSA 79.82, QED 0.29
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)c(I)cc1O
InChIKey: QXNKOLOTOGYRTD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 598.55, ALogP 5.18, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): Nc1cccc2cnncc12
InChIKey: IXASUUHIFCTEJK-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartic acid and alpha-ketoglutaric acid as substrates assessed as reduction in absorbance of NADH incubated for 20 mins in presence of MDH1 and NADH by HTS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.16, ALogP 1.21, HBA 3, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: CPOXKNQPVSRCMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.68, ALogP 4.86, HBA 5, HBD 3, PSA 79.82, QED 0.36
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Cl)c1O
InChIKey: SRQJMFAOLIYUHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 521.12, ALogP 5.52, HBA 5, HBD 3, PSA 79.82, QED 0.31
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Br)c1O
InChIKey: YWJNANGQYIFTHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 565.57, ALogP 5.63, HBA 5, HBD 3, PSA 79.82, QED 0.28
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIKey: FGGWJKJSKSBPIX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 612.57, ALogP 5.47, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Cl)cc1O
InChIKey: CCHNNDVXDDTSGU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 521.12, ALogP 5.52, HBA 5, HBD 3, PSA 79.82, QED 0.31
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Br)cc1O
InChIKey: AGQYKBHGVCTBSH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 565.57, ALogP 5.63, HBA 5, HBD 3, PSA 79.82, QED 0.28
Compound (SMILES): COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(I)cc1O
InChIKey: SFFSOTYJSAGGPC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 612.57, ALogP 5.47, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: MRDJEHJOSCNEAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 358.51, ALogP 3.86, HBA 3, HBD 3, PSA 53.52, QED 0.71
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(Cl)c1O
InChIKey: YKPUQQOGWAJGLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.95, ALogP 4.52, HBA 3, HBD 3, PSA 53.52, QED 0.65
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(Br)c1O
InChIKey: WWGOQQDXKPUFNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 437.4, ALogP 4.63, HBA 3, HBD 3, PSA 53.52, QED 0.6
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIKey: RKOYYGHRKMDWAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 484.4, ALogP 4.47, HBA 3, HBD 3, PSA 53.52, QED 0.43
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)c(Cl)cc1O
InChIKey: ZRDHWLDWIRMGJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 392.95, ALogP 4.52, HBA 3, HBD 3, PSA 53.52, QED 0.65
Compound (SMILES): Ic1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: BHMLFPOTZYRDKA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)c(Br)cc1O
InChIKey: MBYKQGZGQVBHMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 437.4, ALogP 4.63, HBA 3, HBD 3, PSA 53.52, QED 0.6
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)c(I)cc1O
InChIKey: VNJGKVOWTSYDAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.4, ALogP 4.47, HBA 3, HBD 3, PSA 53.52, QED 0.43
Compound (SMILES): COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC
InChIKey: YYABRKAKAPIQDP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.47, ALogP 2.24, HBA 8, HBD 1, PSA 104.03, QED 0.51
Compound (SMILES): COc1cc2cncc(Cc3nc4c(c(=O)n(C)c(=O)n4CC(C)C)n3C)c2cc1OC
InChIKey: LUGIPRYODPEONB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.5, ALogP 2.25, HBA 9, HBD 0, PSA 93.17, QED 0.46
Compound (SMILES): COc1cc2cncc(C(C)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC
InChIKey: JCTTXTFNXRWTHE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.5, ALogP 2.8, HBA 8, HBD 1, PSA 104.03, QED 0.5
Compound (SMILES): CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIKey: HCTDQRULARFYTB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 529.64, ALogP 5.2, HBA 6, HBD 1, PSA 72.16, QED 0.3
Compound (SMILES): COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(CC(C)C)c(=O)n4CC(C)C)c2cc1OC
InChIKey: FLEQPFYPSGJDAK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 465.55, ALogP 3.35, HBA 8, HBD 1, PSA 104.03, QED 0.43
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1cc(nc(N3CCCC3)c1)CCCn1cc2c2ccccc21
InChIKey: LXUXFJHDJVXMGK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.68, ALogP 5.74, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(CC3CC4CCC3C4)nc21
InChIKey: CLZRCWCUPGPJDU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 330.43, ALogP 2.06, HBA 5, HBD 1, PSA 72.68, QED 0.93
Compound (SMILES): C=C(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3cncc4cc(OC)c(OC)cc34)nc21
InChIKey: HVPJCIFHYOENKQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.46, ALogP 2.16, HBA 8, HBD 1, PSA 104.03, QED 0.48
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21
InChIKey: YFLNNYYLWMIKLH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.68, ALogP 5.74, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC3CC3)c2cc1OC
InChIKey: VQQYSIDQMSDJSG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.46, ALogP 1.99, HBA 8, HBD 1, PSA 104.03, QED 0.51
Compound (SMILES): COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC3CCCCC3)c2cc1OC
InChIKey: LLGVTHHLBJOXHZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.54, ALogP 3.16, HBA 8, HBD 1, PSA 104.03, QED 0.47
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: GIFJUNAMCWBYRP-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.45, ALogP 3.24, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIKey: RBUVCVIKSPNSSA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 529.64, ALogP 5.2, HBA 6, HBD 1, PSA 72.16, QED 0.3
Compound (SMILES): COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)(C)C)c2cc1OC
InChIKey: JRWLXSPESACIOZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.5, ALogP 2.63, HBA 8, HBD 1, PSA 104.03, QED 0.51
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: WLCAEXHUFPSPGJ-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.47, ALogP 2.64, HBA 3, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCCc1ccc(c(N3CCCC3)n1)CCCCn1cc2c2ccccc21
InChIKey: YFADCEWQWSRECW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 583.74, ALogP 6.52, HBA 6, HBD 1, PSA 72.16, QED 0.23
Compound (SMILES): COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)CO)c2cc1OC
InChIKey: FXTNPBNNHYRPKE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.47, ALogP 1.21, HBA 9, HBD 2, PSA 124.26, QED 0.44
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c(=O)c3[nH]c(Cc4cncc5cc(OC)c(OC)cc45)nc32)cc1OC
InChIKey: GASIRQXRLNVZSO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 517.54, ALogP 2.65, HBA 10, HBD 1, PSA 122.49, QED 0.33
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: UIIZCFCYQSHWAX-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4Cc3ccc(NC(C)=O)cc3)c2cc1OC
InChIKey: OSEDHANUBVQCTB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.54, ALogP 2.59, HBA 9, HBD 2, PSA 133.13, QED 0.34
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: CBUFQCLXNNQQNG-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4Cc3ccc(NS(=O)(=O)C(C)C)cc3)c2cc1OC
InChIKey: WBRMBHGVOUPISJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.65, ALogP 2.78, HBA 10, HBD 2, PSA 150.2, QED 0.27
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: QILGSQJABZWEBZ-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): COc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(C)c2cc1OC
InChIKey: OSJLVSRRJGXCFA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.5, ALogP 2.54, HBA 8, HBD 1, PSA 104.03, QED 0.5
Compound (SMILES): COc1cc2cnc(C)c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC
InChIKey: RSDNRUQTFWUPMP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.5, ALogP 2.54, HBA 8, HBD 1, PSA 104.03, QED 0.5
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: DMVIIJMQXBNBLF-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.91, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): COc1ccc(OC(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cc1
InChIKey: MNVKIDPRYUGTTG-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.49, ALogP 2.65, HBA 4, HBD 2, PSA 90.65, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2
InChIKey: DCBFGNRLHATVPF-CGNBIZHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.05, ALogP 4.82, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)NS(C)(=O)=O)cc1)(C3)C2
InChIKey: FWQHBEAXEAYWHI-OMBHASPYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 602.15, ALogP 3.81, HBA 6, HBD 3, PSA 130.67, QED 0.4
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(-c4nnn[nH]4)cc1)(C3)C2
InChIKey: KGIDONLAXKMIKG-CGNBIZHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 549.08, ALogP 4.31, HBA 6, HBD 3, PSA 121.89, QED 0.39
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3cncc4cc5c(cc34)OCO5)nc21
InChIKey: IZXUJOVYRGTWJN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 1.95, HBA 8, HBD 1, PSA 104.03, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3cncc4ccccc34)nc21
InChIKey: ILQLNJQDQVVPGS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.42, ALogP 2.22, HBA 6, HBD 1, PSA 85.57, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(S(N)(=O)=O)cc1)(C3)C2
InChIKey: AGDRECLEKQYTNN-RWLLMLSVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 560.12, ALogP 3.77, HBA 5, HBD 3, PSA 127.59, QED 0.45
Compound (SMILES): COc1ccc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cncc2c1
InChIKey: GFNFAFKKZDVOOR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 393.45, ALogP 2.23, HBA 7, HBD 1, PSA 94.8, QED 0.56
Compound (SMILES): COc1ccc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2c1
InChIKey: NMTKJEZOWHRAQY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.45, ALogP 2.23, HBA 7, HBD 1, PSA 94.8, QED 0.56
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1cncs1)(C3)C2
InChIKey: IZDUDJSLGJQVDK-DBZHFTGUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.05, ALogP 4.58, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccncc1)(C3)C2
InChIKey: ACTSGYPIYRZKBB-FABQGSKSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.02, ALogP 4.52, HBA 4, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCC(N)=O)(C3)C2
InChIKey: XFHOFUPMDXTOPP-JWAOMMGVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.96, ALogP 2.41, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CNC(=O)NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: RJTGWEXIFPHKQR-LAUHKBAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.96, ALogP 3.26, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](CO)(C3)C2
InChIKey: SPQSNGFEASBQGI-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.91, ALogP 3.8, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](COCC(=O)O)(C3)C2
InChIKey: ONHLADOANHWPPY-LQBDUSRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.95, ALogP 3.91, HBA 4, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: MXANJRGHSFELEJ-MRXNPFEDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of recombinant influenza A virus H1N1 A/Bervig_Mission/1/18 sialidase activity using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetric analysis
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 388.42, ALogP 2.83, HBA 7, HBD 3, PSA 121.13, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](c1nnn[nH]1)(C3)C2
InChIKey: SDLVFSDWSGBQTI-NXTHNAPESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.92, ALogP 3.41, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NS(C)(=O)=O)(C3)C2
InChIKey: DFKJAMPFYWCPQV-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 469, ALogP 2.88, HBA 5, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: UTOUNDHZJFIVPK-QGZVFWFLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 372.42, ALogP 3.72, HBA 6, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NS(=O)(=O)c1ccccc1)(C3)C2
InChIKey: RVQIYGBGKYIPDF-DXUGYFQJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by SPA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.07, ALogP 4.31, HBA 5, HBD 2, PSA 101.57, QED 0.56
Compound (SMILES): CN1CCN(c2nccn3cc(C(=O)N4CCCN(c5ccccn5)CC4)nc23)CC1
InChIKey: IJEWOLOMOPDKDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.52, ALogP 1.23, HBA 8, HBD 0, PSA 73.11, QED 0.63
Compound (SMILES): CN1CCN(c2nccn3cc(C(=O)N4CCCC(c5ccccc5)C4)nc23)CC1
InChIKey: IYADPDYKAQPUJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.52, ALogP 2.5, HBA 6, HBD 0, PSA 56.98, QED 0.67
Compound (SMILES): Cc1cccc(N2CCCN(C(=O)c3cn4ccnc(N5CCN(C)CC5)c4n3)CC2)n1
InChIKey: HRFVPSLXDFKVGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 434.55, ALogP 1.54, HBA 8, HBD 0, PSA 73.11, QED 0.62
Compound (SMILES): CC(CNC(=O)c1cn2ccnc(N3CCN(C)CC3)c2n1)c1ccccc1
InChIKey: XCUMYWBIOMDJEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.48, ALogP 2.01, HBA 6, HBD 1, PSA 65.77, QED 0.74
Compound (SMILES): CC(CNC(=O)c1cnc2ccccc2n1)c1ccccc1
InChIKey: UWOAOBCILHACGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 291.35, ALogP 3.16, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCCC(c2ccccc2)C1
InChIKey: GYEMIIQPUQQSKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 317.39, ALogP 3.65, HBA 3, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): CC(C)(CNC(=O)c1cnc2ccccc2n1)c1ccccc1
InChIKey: RIYTWZQVLDAJKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.38, ALogP 3.34, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc2ccccc2n1
InChIKey: VCRCXANKNYQHIW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.33, ALogP 2.6, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(C)(CNC(=O)c1cnc2ccccc2n1)c1ccc(F)cc1
InChIKey: TYSDIEAIYCBWDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.37, ALogP 3.48, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(C)(Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIKey: DQEWVIJXZPUPQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.38, ALogP 3.38, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COC(C)(CNC(=O)c1cnc2ccccc2n1)c1ccccc1
InChIKey: UCDBQSGXFUSULY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.38, ALogP 2.92, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CNC(C)(CNC(=O)c1cnc2ccccc2n1)c1ccccc1
InChIKey: KMPHJTXHZGRBFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.4, ALogP 2.49, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CC(C)(CNC(=O)c1cnc2ccccc2n1)c1ccccn1
InChIKey: WYFZYCAGKAUQLT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.37, ALogP 2.73, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): CC(C)(CNC(=O)c1cnccn1)c1ccccc1
InChIKey: HMOMSNPWNJNCOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 255.32, ALogP 2.18, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CC(C)(CNC(=O)c1cncc(-c2ccccc2)n1)c1ccccc1
InChIKey: PSAUKWPYCMUYSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 331.42, ALogP 3.85, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(C)(CNC(=O)c1cnc(-c2ccccc2)cn1)c1ccccc1
InChIKey: VZGRSOMSXXSWIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 331.42, ALogP 3.85, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(C)(CNCc1cnc2ccccc2n1)c1ccccc1
InChIKey: SHYGJSYYOPGWPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.4, ALogP 3.7, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)(CNC(=O)c1cnc2c(n1)CCCC2)c1ccccc1
InChIKey: JFIAZNGOKQMGAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): CC(C)(CNC(=O)c1cncc(N2CCCCC2)n1)c1ccccc1
InChIKey: YHCDIVALYRBIFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.46, ALogP 3.17, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC(C)(CNC(=O)c1cnc(N2CCCCC2)cn1)c1ccccc1
InChIKey: OEGVHXHKBRUNJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.46, ALogP 3.17, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC(C)(CNC(=O)c1cncc(N[C@@H](CO)c2ccccc2)n1)c1ccccc1
InChIKey: APWMAZCKKYORBO-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.49, ALogP 3.33, HBA 5, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): CCCCN(C)c1cncc(C(=O)NC2CCCCCC2)n1
InChIKey: FLHIUKOOQVYSDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 304.44, ALogP 3.17, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C
InChIKey: IBLPTYJTKWQCDX-NGLILROZSA-N
Target: Secretory phospholipase A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13018
Assay: Binding affinity to human recombinant PLA2 receptor assessed as dissociation constant by SPR analysis
Measurement: Kd = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 472.62, ALogP 5.41, HBA 6, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCN(C)c1cncc(C(=O)NC2Cc3ccccc3C2)n1
InChIKey: DEMDJJAMXXHZGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.37, ALogP 1.83, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CN(CCO)c1cncc(C(=O)NCC(C)(C)c2ccccc2)n1
InChIKey: WMDJUFVXOGNTHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 328.42, ALogP 1.61, HBA 5, HBD 2, PSA 78.35, QED 0.81
Compound (SMILES): O=C(NCC1CC1)c1cncc(NCCc2cccc(O)c2)n1
InChIKey: HAEGCPWGOWFFHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 312.37, ALogP 1.98, HBA 5, HBD 3, PSA 87.14, QED 0.73
Compound (SMILES): O=C(NCC1CC1)c1cncc(N2CCCN(Cc3ccccc3)CC2)n1
InChIKey: QEMHVXACWXQMNB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 365.48, ALogP 2.33, HBA 5, HBD 1, PSA 61.36, QED 0.85
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cnc(N3CCCCC3)cn2)CC1
InChIKey: SWGICZNSJYGOJJ-HDJSIYSDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 302.42, ALogP 2.78, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(NC1CCCCCC1)c1cnc(N2CCCCC2)cn1
InChIKey: VJJURDQPHNBHLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.42, ALogP 2.92, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cnc(N3CCC(CO)CC3)cn2)CC1
InChIKey: DHLVUBGOMDKOGF-CTYIDZIISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.45, ALogP 1.99, HBA 5, HBD 2, PSA 78.35, QED 0.88
Compound (SMILES): CN(CCC#N)c1cnc(C(=O)NCC(C)(C)c2ccccc2)cn1
InChIKey: SVTWMEYUGUNSQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.43, ALogP 2.53, HBA 5, HBD 1, PSA 81.91, QED 0.84
Compound (SMILES): CC(CN(C)C)N(C)c1cnc(C(=O)NCC(C)(C)c2ccccc2)cn1
InChIKey: MNOBEKKSMSWRBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 369.51, ALogP 2.57, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CC(C)(CNC(=O)c1cnc(N2CCC(CO)CC2)cn1)c1ccccc1
InChIKey: BVJNKIJCWGTNAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalization by FLIPR assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.48, ALogP 2.39, HBA 5, HBD 2, PSA 78.35, QED 0.82
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIKey: IALVZRHASRCEQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 302.33, ALogP 3.59, HBA 3, HBD 2, PSA 76.88, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)cc1
InChIKey: FMQITWDRHSUYEG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) by G6PDH-coupled spectrometry
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 372.43, ALogP 3.55, HBA 6, HBD 2, PSA 82.17, QED 0.67
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2cccc(C#N)c2)c(N)cc1F
InChIKey: KEHSDBPFYMTOPL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) by G6PDH-coupled spectrometry
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.41, ALogP 3.42, HBA 6, HBD 2, PSA 96.73, QED 0.69
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2cccc(F)c2)c(N)cc1F
InChIKey: QOJQPZDLWHNZMU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) by G6PDH-coupled spectrometry
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 360.39, ALogP 3.68, HBA 5, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(N)cc1F
InChIKey: CZZSDGPOOCLEEH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) by G6PDH-coupled spectrometry
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 410.4, ALogP 4.56, HBA 5, HBD 2, PSA 72.94, QED 0.49
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2cccc(N)c2)c(N)cc1F
InChIKey: XZUOXUGTBFDKKR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) by G6PDH-coupled spectrometry
Measurement: EC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.41, ALogP 3.13, HBA 6, HBD 3, PSA 98.96, QED 0.62
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: MGPUCIDTPHNZJM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.34, ALogP 2.98, HBA 4, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): O=C(CCCN1CCN2CC3C(CC2C1)c1ccccc1N3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: TXPXVUNBDQGBPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain
Measurement: Ki = 2254.24 nM (pChEMBL 5.650000095367432)
Descriptors: MW 557.69, ALogP 5.95, HBA 5, HBD 0, PSA 43.86, QED 0.29
Compound (SMILES): O=C(CCCN1CCN2CC3Nc4ccccc4C3CC2C1)c1ccc(F)cc1
InChIKey: IDALQZYWDCMROB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain
Measurement: Ki = 92.47 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.51, ALogP 3.76, HBA 4, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C(CCCN1c2ccccc2C2CC3CNCCN3CC21)c1ccc(F)cc1
InChIKey: IIYOGQVRYCSVTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 393.51, ALogP 3.44, HBA 4, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIKey: QNFXKJAKLTZBHJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.84, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1F)N1CCC(Cc2ccccc2)CC1
InChIKey: LEVTWCPGXIVKEH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.37, ALogP 3.92, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIKey: YJWADOTYZKBFIE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 368.48, ALogP 4.52, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: VLBOIQVSYAIHBX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.45, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: PPHQNKPUIYRVIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 339.4, ALogP 0.89, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: HIPNBMYIYWLTBM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.43, ALogP 0.9, HBA 8, HBD 0, PSA 74.29, QED 0.68