lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: FCJKIQSPKAKJHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.42, ALogP 1.48, HBA 6, HBD 1, PSA 78.84, QED 0.75
Compound (SMILES): Cc1nnc(-c2ccc3c(c2)OOc2ccccc2C3=O)o1
InChIKey: GUBSMSKAJGRJGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against Monoamine oxidase A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.27, ALogP 2.96, HBA 6, HBD 0, PSA 74.45, QED 0.64
Compound (SMILES): COc1nc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)no1
InChIKey: WKAGUODYRJPBAW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.33, ALogP 2.12, HBA 7, HBD 0, PSA 99.36, QED 0.55
Compound (SMILES): CN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: JQGRMZUVGWRDIV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.53, ALogP 3.97, HBA 5, HBD 1, PSA 59.27, QED 0.49
Compound (SMILES): CC(C)C(C)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]1
InChIKey: CVZFCYNXHHKSGF-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Inhibition of bovine heart Phosphodiesterase 1A
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 222.25, ALogP 0.7, HBA 3, HBD 3, PSA 94.4, QED 0.7
Compound (SMILES): CCCc1c(OCCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O
InChIKey: WJVCTWDPIDDNBR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity of compound to block binding of [3H]leukotriene D4 to Cysteinyl leukotriene D4 receptor sites in homogenized guinea pig lung
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.6, ALogP 5.55, HBA 7, HBD 2, PSA 119.36, QED 0.25
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(Cl)cc1
InChIKey: PNZRYJNQFXMDNY-DMCQDZEQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 796.41, ALogP 4.36, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(c1ccccc1)C(O)c1ccccc1
InChIKey: XISJEIAEBUULQA-DKTARQFNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 868.09, ALogP 4.98, HBA 9, HBD 8, PSA 223.87, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccc2ccccc2c1
InChIKey: FCXGXFYPZHSKTG-LKSYIKKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 826.05, ALogP 5.42, HBA 8, HBD 7, PSA 203.64, QED 0.06
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccccc1)c1ccccc1
InChIKey: RDIHBRMRBRGJRM-KNNFAOMSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 852.09, ALogP 5.49, HBA 8, HBD 7, PSA 203.64, QED 0.05
Compound (SMILES): O=C1c2cc(N3CCSCC3)ccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
InChIKey: JYCPLBSTDMCFET-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.52, ALogP 1.97, HBA 7, HBD 1, PSA 78.84, QED 0.69
Compound (SMILES): O=C1c2cc(N3CCOCC3)ccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
InChIKey: YECGYBYKXZWLME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.46, ALogP 1.25, HBA 7, HBD 1, PSA 88.07, QED 0.7
Compound (SMILES): CCOc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: SBCKSUSKXKZAGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.4, ALogP 1.81, HBA 6, HBD 1, PSA 84.83, QED 0.77
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: WFWFXLUCSLGFIB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 394.49, ALogP 5.59, HBA 2, HBD 1, PSA 53.17, QED 0.38
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: CZZNAZRFMIBLFO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 417.34, ALogP 5.97, HBA 2, HBD 1, PSA 53.17, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(F)cc2)cc1
InChIKey: YUHFQOJMNNCUAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.35, ALogP 5.12, HBA 2, HBD 0, PSA 34.14, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)cc2)OCO3)cc1
InChIKey: SIGUPSKJHJMMAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 370.4, ALogP 4.29, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C(C(=O)N1CCCC1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: LSZIUVJVJYFTLB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 318.38, ALogP 3.64, HBA 2, HBD 1, PSA 53.17, QED 0.59
Compound (SMILES): COc1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: FHVXNQKGIKQOCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.29, ALogP 5.26, HBA 3, HBD 1, PSA 69.39, QED 0.6
Compound (SMILES): COc1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: ZWAVMLHHOIMTET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.3, ALogP 6.02, HBA 3, HBD 0, PSA 43.37, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nccnc2-c2ccc(F)cc2)cc1
InChIKey: KISKVCPIJSLUGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 3.35, HBA 4, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: RGUOOELDJCFEAS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 467.05, ALogP 7.66, HBA 2, HBD 1, PSA 53.17, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: XWAKPXGLAPHIDZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 410.95, ALogP 6.1, HBA 2, HBD 1, PSA 53.17, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: OHAFUSRKTGKMIV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 382.89, ALogP 5.32, HBA 2, HBD 1, PSA 53.17, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: DYBYPXGXLZNZQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.42, ALogP 3.96, HBA 4, HBD 1, PSA 78.62, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIKey: LTICETBYOXBZNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.43, ALogP 4.72, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: MUGCQDUJQZLPRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.42, ALogP 4.26, HBA 3, HBD 1, PSA 69.39, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: WYZSVZCOXZSTPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.44, ALogP 5.02, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCOc2cc(C(=N)N)ccc2CC(=O)C(=O)O)cc1
InChIKey: ZSXKVVVADMTYQB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.42, ALogP 0.26, HBA 6, HBD 6, PSA 192.44, QED 0.14
Compound (SMILES): N=C(N)c1ccc(C(=O)N[C@@H](COc2cccc(C(=N)N)c2)CC(=O)O)cc1
InChIKey: VIWWTRPXELSSKK-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.41, ALogP 0.91, HBA 5, HBD 6, PSA 175.37, QED 0.28
Compound (SMILES): N=C(N)c1cccc(OCCNC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: XETLZRJNMIQOSN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.45, ALogP 2.02, HBA 4, HBD 3, PSA 108.51, QED 0.39
Compound (SMILES): O=P(O)(O)C(N1CCOCC1)P(=O)(O)O
InChIKey: KVUUQMDVROTSNI-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.11, ALogP -1.04, HBA 4, HBD 4, PSA 127.53, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: OYAFYPIXHMBIFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.38, ALogP 1.42, HBA 6, HBD 1, PSA 84.83, QED 0.76
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): Nc1nc(O)c2[nH]cc(C3=CCCCC3)c2n1
InChIKey: VWZFXCVUFKBULH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 500.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 230.27, ALogP 2.2, HBA 4, HBD 3, PSA 87.82, QED 0.7
Compound (SMILES): Nc1nc(O)c2[nH]cc(C3CCCCC3)c2n1
InChIKey: ROKDRQZSBSPKDT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 332.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 232.29, ALogP 2.29, HBA 4, HBD 3, PSA 87.82, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)c(Cl)cc2-c2ccc(F)cc2)cc1
InChIKey: ANPZZVXVQQYMAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.28, ALogP 5.87, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)cc2)cc1
InChIKey: HNFQHHNIJFTNOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.37, ALogP 4.84, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZRUCDQDLYNILGL-RURLHBFASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Compound was tested for its ability to displace [125I]glucagon from the glucagon receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 3048.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3ccccc3cc2-c2ccc(F)cc2)cc1
InChIKey: CGRVXIOZXUPGRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.45, ALogP 5.72, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: HSZKRMBOKKRAQJ-RHVSCQTASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 845.1, ALogP 4.17, HBA 9, HBD 7, PSA 206.88, QED 0.08
Compound (SMILES): Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: NAIJOBGUXRHQJW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania major
UniProt: Q4QBL1
Assay: Inhibition of Leishmania major FPPS
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 282.13, ALogP 0.44, HBA 4, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): Cc1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: BAYFWSDXNJQZPY-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.13, ALogP 0.44, HBA 4, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(=O)NCCOc3cccc(C(=N)N)c3)cc2)CC1
InChIKey: CGIQEVKSRVRGBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.52, ALogP 2.62, HBA 5, HBD 4, PSA 124.52, QED 0.3
Compound (SMILES): CCCc1ccc(CC(C)NCCCc2ccccc2)cc1
InChIKey: IYCNMVMGJNCFOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 295.47, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): c1ccc(CCCNC2CCc3ccccc3CC2)cc1
InChIKey: XMCZQFIGXDUMNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 279.43, ALogP 4.16, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CC(Cc1ccc(Cl)c(Cl)c1)NCCCc1ccccc1
InChIKey: KSXRUVUAKCZJMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.28, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1CCC(n2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: HCJOTKSJPHFVJC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): O=S1(=O)c2cc(C3=NCCN3)ccc2Oc2ccc(C3=NCCN3)cc21
InChIKey: HDSQSIORXJFUAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against rat brain mitochondrial Monoamine oxidase B 0.1(uM)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.42, ALogP 1.32, HBA 7, HBD 2, PSA 92.15, QED 0.71
Compound (SMILES): CCc1c(Sc2ccccc2)n(C/C=C/c2cccs2)c(=O)[nH]c1=O
InChIKey: LGBXPEBWNHODMP-UXBLZVDNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.5, ALogP 4.03, HBA 5, HBD 1, PSA 54.86, QED 0.67
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCNC3)c2n1
InChIKey: IWUYDPBODHDBML-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.3, ALogP 0.79, HBA 5, HBD 4, PSA 99.85, QED 0.63
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3C4CC5CC(C4)CC3C5)c2n1
InChIKey: TUTCAVGXGSYOJT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.39, ALogP 2.86, HBA 4, HBD 3, PSA 87.82, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)C2N3C)cc1
InChIKey: WKDFOVDLOVYRAJ-TXDWVUBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.63, ALogP 6.4, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(Cl)cc2)cc1
InChIKey: XDXUQXVTDMNRFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.85, ALogP 5.08, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CC(C)N1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: KQUBTSBQLPIFSM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.59, ALogP 4.75, HBA 5, HBD 1, PSA 59.27, QED 0.44
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(C/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIKey: STNUMIXTEYJQRS-DHZHZOJOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.52, ALogP 4.58, HBA 4, HBD 1, PSA 54.86, QED 0.62
Compound (SMILES): Cc1c(Sc2ccccc2)n(C/C=C/c2cccnc2)c(=O)[nH]c1=O
InChIKey: LPZPIJGAMUQQSS-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.43, ALogP 3.1, HBA 5, HBD 1, PSA 67.75, QED 0.72
Compound (SMILES): CCOC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: WBKUGLSQIBUQEW-VIFJJIHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki = 4425 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.57, ALogP 4.44, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZQZLNUMNWMAXIZ-GCJLEDGASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: IMYAAECOCXULOC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 432.61, ALogP 7.01, HBA 2, HBD 1, PSA 53.17, QED 0.18
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCNCC1
InChIKey: VOIMSYYRDZIFTE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]prazosin from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.36, ALogP 0.08, HBA 5, HBD 3, PSA 85.92, QED 0.64
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: FKIGXRKDASCJOU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]prazosin from rat cortical membranes
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 423.9, ALogP 2.65, HBA 5, HBD 2, PSA 77.13, QED 0.53
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIKey: VGFVXBYVWBOHDQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.64, ALogP 7.32, HBA 2, HBD 1, PSA 53.17, QED 0.17
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3Cc2ccccc2)cc1
InChIKey: BNHHOLFSTKWHNP-ACEFPKFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 455.6, ALogP 6.36, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIKey: BSDGXGWUUSDLDS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 390.53, ALogP 5.75, HBA 2, HBD 1, PSA 53.17, QED 0.37
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3)cc1
InChIKey: WZMBVGKJFPMNGN-IAXKEJLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.48, ALogP 4.77, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3)cc1
InChIKey: ZIGIADNCAWZUAB-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.45, ALogP 4.42, HBA 4, HBD 3, PSA 62.39, QED 0.77
Compound (SMILES): CCc1c(Sc2ccccc2)n(C/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIKey: GLORUOWXGIWBIU-FMIVXFBMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.47, ALogP 3.96, HBA 4, HBD 1, PSA 54.86, QED 0.67
Compound (SMILES): CCN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: ARKNUCQRPYIUMU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.56, ALogP 4.36, HBA 5, HBD 1, PSA 59.27, QED 0.47
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: FZXZDHDSQPECTD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 524.62, ALogP 5.27, HBA 6, HBD 1, PSA 85.57, QED 0.37
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCO3)c2n1
InChIKey: FFFFDFWPELSFCP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 234.26, ALogP 0.97, HBA 5, HBD 3, PSA 97.05, QED 0.72
Compound (SMILES): CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)O)O3)ccc(C(C)=O)c1O
InChIKey: FGGYJWZYDAROFF-DEOSSOPVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro activity to inhibit binding of [3H]- leukotriene D4 to receptor sites in guinea pig lung membrane
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.57, ALogP 5.16, HBA 7, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)C1N2C
InChIKey: XVAIKIDWWWIJHZ-RXBHZZDJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.58, ALogP 5.59, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2C
InChIKey: QJNHONPWJGXIOZ-IJHRGXPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.42, ALogP 3.63, HBA 4, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: OIGLTKDFOFMHSD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 366.44, ALogP 4.81, HBA 2, HBD 1, PSA 53.17, QED 0.48
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: OIVBEDQUKPTTRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H]epibatidine
Measurement: Ki = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 457.45, ALogP 5.51, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIKey: WCIYVVCNCVAWIC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 362.47, ALogP 4.97, HBA 2, HBD 1, PSA 53.17, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(F)c(Cl)c2)cc1
InChIKey: BRWDKJBTMKFKLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.82, ALogP 4.46, HBA 2, HBD 1, PSA 60.16, QED 0.75
Compound (SMILES): Cc1nc(-c2ccc3c(c2)Sc2ccccc2O3)no1
InChIKey: OJYZJMIVIKNNMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.32, ALogP 4.3, HBA 5, HBD 0, PSA 48.15, QED 0.52
Compound (SMILES): CCn1nnc(-c2ccc3c(=O)c4cc(O)ccc4oc3c2)n1
InChIKey: HYHPORHNIKDYGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.3, ALogP 2.33, HBA 7, HBD 1, PSA 94.04, QED 0.57
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCS3)c2n1
InChIKey: YYFKQPPPFQYGFO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 250.33, ALogP 1.68, HBA 5, HBD 3, PSA 87.82, QED 0.75
Compound (SMILES): Nc1nc(O)c2[nH]c(N)c(CC3CCCCC3)c2n1
InChIKey: GSXPTTGZKTYVMY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.33, ALogP 1.95, HBA 5, HBD 4, PSA 113.84, QED 0.66
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1.CS(=O)(=O)O
InChIKey: DUHQBKLTAVUXFF-FERBBOLQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: ADCRXAHEWLERII-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 467.05, ALogP 7.66, HBA 2, HBD 1, PSA 53.17, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2Cc1ccccc1
InChIKey: GUUSRQYNMVBLTK-GPNIZQGCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.55, ALogP 5.55, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: XOXZWOHFITYZGG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 410.95, ALogP 6.1, HBA 2, HBD 1, PSA 53.17, QED 0.34
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: YHPIWFZVGYDONZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 373.86, ALogP 4.33, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: KZIVRPXSIUTGGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 372.87, ALogP 5.09, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: QZSPOJXXPCQISC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.9, ALogP 5.42, HBA 3, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: UHAHXGLMAJNEAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H]epibatidine
Measurement: Ki = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 555.64, ALogP 8.25, HBA 4, HBD 0, PSA 32.26, QED 0.18
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(C/C=C/c2ccco2)c(=O)[nH]c1=O
InChIKey: GESGCEHJZAKZDK-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.49, ALogP 4.17, HBA 5, HBD 1, PSA 68, QED 0.65
Compound (SMILES): CCc1c(Sc2ccccc2)n(C/C=C/c2ccco2)c(=O)[nH]c1=O
InChIKey: MVYMSQHOOJDGLO-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.43, ALogP 3.56, HBA 5, HBD 1, PSA 68, QED 0.69
Compound (SMILES): CC(Cc1ccc(I)cc1)NCCCc1ccccc1
InChIKey: NVVHZMXNPUHEAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Opioid activity in terms of inhibition of [3H]dihydromorphine binding to opioid receptor mu in rat brain membrane.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 379.29, ALogP 4.44, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(=O)N[C@@H](COc3cc(C(=N)N)ccc3CC(=O)C(=O)O)CC(=O)O)cc2)CC1
InChIKey: UZCARNYAIZMPIH-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 567.6, ALogP 1.66, HBA 8, HBD 6, PSA 216.19, QED 0.12
Compound (SMILES): CC(Cc1ccc(OCc2ccccc2)cc1)NCCCc1ccccc1
InChIKey: AJBIBDUBTQRTIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Opioid activity in terms of inhibition of [3H]dihydromorphine binding to opioid receptor mu in rat brain membrane.
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.51, ALogP 5.42, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(Cl)cc2)cc1
InChIKey: LKDQUKKEOTYRQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.84, ALogP 4.32, HBA 2, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(F)c(Cl)c2)cc1
InChIKey: DRLYABMZPXHNSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 360.84, ALogP 5.22, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): COc1ccc(CC(C)NCCCc2ccccc2)cc1
InChIKey: PSDOCJRHKUVMFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Opioid activity in terms of inhibition of [3H]dihydromorphine binding to opioid receptor mu in rat brain membrane.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 283.42, ALogP 3.85, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: BTSIMBPOPMQFJZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.89, ALogP 5.32, HBA 2, HBD 1, PSA 53.17, QED 0.44
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccc5)C4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XHECFEYKUWOZIT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 500.6, ALogP 5.15, HBA 5, HBD 1, PSA 59.27, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl
InChIKey: QRQGMZAVXNCVOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.84, ALogP 4.91, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCCCC3)c2n1
InChIKey: NUQBTQMVHRKTRO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 260.34, ALogP 2.76, HBA 4, HBD 3, PSA 87.82, QED 0.72
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCC(C(F)(F)F)C3)c2n1
InChIKey: SBRMCLIMRSOKFU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 314.31, ALogP 3.16, HBA 4, HBD 3, PSA 87.82, QED 0.79
Compound (SMILES): c1ccc(CCCNC2Cc3ccccc3C2)cc1
InChIKey: HQOMLTLQWBDVRA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 251.37, ALogP 3.38, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1ccc(CCCNC2CCCc3ccccc3C2)cc1
InChIKey: FDSZWLBARCCOSW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 279.43, ALogP 4.16, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(C/C=C/c2cccs2)c(=O)[nH]c1=O
InChIKey: PUMTYYPTUXXTEW-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.55, ALogP 4.64, HBA 5, HBD 1, PSA 54.86, QED 0.62
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccccc4)C2N3Cc2ccccc2)cc1
InChIKey: VUWBYSXJTSFIKC-XZEQTHJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.7, ALogP 7.93, HBA 4, HBD 1, PSA 44.81, QED 0.26
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3C)cc1
InChIKey: ROYFCSCGFOUJGP-IAXKEJLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 365.48, ALogP 4.45, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C(C)C)nc1)CC2
InChIKey: WGXXJWXSMDDCJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.92, ALogP 5.95, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): CCCc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(C)c(Cl)cc32)cn1
InChIKey: BINKAPHEZWXBGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.92, ALogP 5.78, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): Cc1c(Sc2ccccc2)n(C/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIKey: DJYIGLXJQVOCGM-DHZHZOJOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.44, ALogP 3.71, HBA 4, HBD 1, PSA 54.86, QED 0.71
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: PYBMKRHZPPJSPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H]epibatidine
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 499.53, ALogP 6.68, HBA 4, HBD 0, PSA 32.26, QED 0.28
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: GNZNWWVDCDZZJR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H]epibatidine
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 443.42, ALogP 5.12, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: UZRVBSAZMGMVTH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]prazosin from rat cortical membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.51, ALogP 2.39, HBA 6, HBD 2, PSA 86.36, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: ZIHPQZZASJCSAD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity measured for alpha-1 adrenergic receptor by displacement of [3H]prazosin from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 0.95, HBA 6, HBD 2, PSA 103.43, QED 0.7
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCCC1
InChIKey: QFIPCXSBJBTLPG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity measured for alpha-1 adrenergic receptor by displacement of [3H]prazosin from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.35, ALogP 1.27, HBA 4, HBD 2, PSA 73.89, QED 0.76