lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCN(CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JHAHVLKYSUDAAD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 601.63, ALogP 4.66, HBA 9, HBD 1, PSA 114.23, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCOC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: ZYGWLFYJQXFHHX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.59, ALogP 6, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCCO2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: WISKOZINSNUMIP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 572.59, ALogP 6.14, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCCc2ccccc2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OSUGBOGDUYJWRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 592.63, ALogP 7.21, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCc2cccc(F)c2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JGQUEDHUYFPAJX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 596.59, ALogP 7.3, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cn1cncc1C(OCc1ccc(C(F)(F)F)c(F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: LYWHAXRXIYZSRW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1ccc(F)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BLJYZDNOIAHURN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BOUONYWLQUVBCX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.46, ALogP 5.55, HBA 6, HBD 0, PSA 87.52, QED 0.37
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc(Cl)c2Cl)c1
InChIKey: WDRQPZYKUXVXMT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): Cc1cccc(-c2cc(C(OCc3ccc(C#N)cc3)c3cncn3C)ccc2C#N)c1C
InChIKey: MHNLZNAHRFCLMU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 5.75, HBA 5, HBD 0, PSA 74.63, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCOCC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: GOOQFFQBALUPAI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 558.56, ALogP 5.39, HBA 8, HBD 0, PSA 99.99, QED 0.3
Compound (SMILES): CN1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: IGAKJJAQQCFWMA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 571.61, ALogP 5.3, HBA 8, HBD 0, PSA 94, QED 0.3
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2CO)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: MPFBNFPGALIGPP-OEXUWWALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.3
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: AAWKUFHCCMHBMW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2C(=O)O)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OMLUKPKZEVJCTG-HSLSYKTRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 586.57, ALogP 5.6, HBA 8, HBD 1, PSA 128.06, QED 0.28
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: HOXZKLJQMVOWCB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.62, ALogP 5.76, HBA 8, HBD 1, PSA 110.99, QED 0.28
Compound (SMILES): CC(=O)NC1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)C1
InChIKey: BNHGUWSAFIQWGI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 599.62, ALogP 5.27, HBA 8, HBD 1, PSA 119.86, QED 0.29
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: JNJBXYHGNTUTTK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.58, ALogP 2.22, HBA 8, HBD 0, PSA 100.05, QED 0.5
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: NLCBWQRVYLSINY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 525.64, ALogP 1.99, HBA 10, HBD 0, PSA 126.35, QED 0.43
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C#N)cc2)c2cncn2C)ccc1C#N
InChIKey: LNNBTFQWNBDZFR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCc2cccc(F)c2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JGQUEDHUYFPAJX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.59, ALogP 7.3, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): O=c1c2ccsc2n(Cc2ccccc2)c(=O)n1O
InChIKey: YGSHEPGNPDRIPY-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 80400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 274.3, ALogP 1.51, HBA 6, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): COc1cncc(N2CCCNCC2)c1
InChIKey: CLRANNZHQRADST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 207.28, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(O)c2O)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RWPXLKNXJVXFKX-MSOLQXFVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.51, ALogP 3.12, HBA 7, HBD 2, PSA 94.19, QED 0.6
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human recombinant PDE1A3 expressed in baculovirus-infected insect Sf9 cells by modified two-step method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): O=C(c1ccccc1)N1CC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: YJJGGKVLMZBFCS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 474.43, ALogP 3.79, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): CN(CC(CCN1CC(N2CCOCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: IVTHAPWFCZUPEF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 476.45, ALogP 4.26, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): Cc1cccc(C)c1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: MXCOLZHACUEKRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 417.6, ALogP 4.82, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): CN(CC(CCN1CC(n2ccnc2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: XYMTYZDAWWKBMX-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 457.41, ALogP 4.99, HBA 4, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): Cc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: FIFATSPXNYZZFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 403.57, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)CCC3
InChIKey: APZGUZGUBUKLKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.54, ALogP 4.11, HBA 5, HBD 1, PSA 78.72, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIKey: FWMLVCYBCSOEBZ-HOTGVXAUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.46, ALogP 0.17, HBA 4, HBD 4, PSA 128.38, QED 0.21
Compound (SMILES): Cc1c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c(O)c(C)c1C=O
InChIKey: PZHOCSVIYOJWRR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its ability to inhibit specific binding of [3H]U-46619 to Thromboxane A2/ Prostaglandin H2 receptor in guinea pig platelet membrane
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.46, ALogP 5.44, HBA 3, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(S(C)(=O)=O)c3c2C1
InChIKey: WXMITIKKXMDVPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.51, ALogP 3.55, HBA 3, HBD 1, PSA 53.17, QED 0.87
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(SC)c3c2C1
InChIKey: YGRQUNNODUOAHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 316.51, ALogP 4.87, HBA 2, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): Oc1ccc2c(c1)CCNC2
InChIKey: SCMZIFSYPJICCV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 149.19, ALogP 1.04, HBA 2, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: WITNHWMYHWWIIQ-FTJBHMTQSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 487.61, ALogP 5.37, HBA 5, HBD 0, PSA 53.73, QED 0.38
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2CC3(CCCC3)N=C12
InChIKey: CBTGYHFNNIFZQM-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.41, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): S=C(NCCN1CCCCC1)Nc1ccc(Br)cn1
InChIKey: OJYPMRCJFGEHKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.29, ALogP 2.62, HBA 3, HBD 2, PSA 40.19, QED 0.82
Compound (SMILES): CC(C)[C@@H]1NC(=O)/C=C\CCCOc2ccc(cc2)C[C@@H]([C@H](O)CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: OOFHOBZEPRIFQH-GFMSVYRFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 610.84, ALogP 3.74, HBA 6, HBD 4, PSA 120, QED 0.4
Compound (SMILES): CCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PRCYQPWWULRKLG-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 335.41, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): CN1C(=O)c2c(nc(CC3CCCC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LKLBCMPLRYIOTA-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 403.53, ALogP 3.85, HBA 5, HBD 0, PSA 53.73, QED 0.78
Compound (SMILES): CN(CC(CCN1CCC(n2cncn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: DWDYAJWQAYFICQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 486.45, ALogP 5.17, HBA 5, HBD 0, PSA 54.26, QED 0.44
Compound (SMILES): O=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIKey: QUUJQFQTLSFCKW-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.89, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.62
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2C(F)(F)F)CC1)CCC3
InChIKey: HYXNSCCPMMIWRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 457.54, ALogP 5.22, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C)c3c2C1
InChIKey: BLMNALZUWKHXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.45, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: LBGUOUZNDJKAIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.47, ALogP 4.1, HBA 5, HBD 0, PSA 64.35, QED 0.65
Compound (SMILES): CC(C)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: QPGGNWDUCHINFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.45, ALogP 4.5, HBA 4, HBD 0, PSA 64.35, QED 0.68
Compound (SMILES): OCc1nc2cc(NCc3ccccc3OCc3ccccc3)ccc2[nH]1
InChIKey: XNEWRKALZSUPJQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 4.25, HBA 4, HBD 3, PSA 70.17, QED 0.46
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: KZMAVTMLFFMUKF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.54, ALogP 4.1, HBA 5, HBD 0, PSA 53.73, QED 0.63
Compound (SMILES): COc1ccccc1CN(Cc1ccccc1)c1cccc(NS(C)(=O)=O)c1C
InChIKey: OEPAFRCKJPELEP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.54, ALogP 4.58, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: JVRLCZNRIILCBC-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 335.41, ALogP 2.42, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): COc1cccc2c1CNCC2
InChIKey: VEYNNZSFJBDSPI-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 163.22, ALogP 1.34, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Oc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1
InChIKey: JTVSGRFYVCXWNC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 464.57, ALogP 8.45, HBA 2, HBD 2, PSA 48.91, QED 0.27
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)ccc2n1
InChIKey: NMSYAICHXMKIPZ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 464.48, ALogP 2.55, HBA 7, HBD 3, PSA 144.16, QED 0.46
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: ZEVMAWZDVJKZCY-YIPNQBBMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type human immunodeficiency virus (HIV-WT) protease
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 596.73, ALogP 2.25, HBA 7, HBD 5, PSA 155.09, QED 0.33
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)[S+]([O-])[C@H]12.[K+]
InChIKey: VZQVQXISDLAJGM-RXHAXSOZSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was evaluated for beta-lactamase inhibition activity of Enterobacter cloacae after 15 min of pre-incubation with the enzyme at 37 degree C
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.34, ALogP 0.26, HBA 4, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): CN1CCN(CC/C=C/c2ccccc2)CC1
InChIKey: SXILFPQESHGEGQ-WEVVVXLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 230.35, ALogP 2.34, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Oc1cccc2c1CCNC2
InChIKey: OMZHCCXUVSEGAD-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 149.19, ALogP 1.04, HBA 2, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): CC12CCCCC1=CCC1C2CCC2(C)C(O)CCC12
InChIKey: ADWFPYROOHCVON-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.45, ALogP 4.7, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(N)(=O)=O
InChIKey: OWOBVWSJMXZCLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.66, ALogP 4.78, HBA 8, HBD 3, PSA 136.15, QED 0.47
Compound (SMILES): Cc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: WMOBNOCVMZFPEN-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 201.06, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Clc1cc2nc[nH]c2cc1Cl
InChIKey: IPRDZAMUYMOJTA-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 187.03, ALogP 2.87, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: HXAMMRRSUKCSQJ-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 444.47, ALogP 1.95, HBA 7, HBD 5, PSA 161.48, QED 0.33
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-HXUWFJFHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): Cc1nc(O)c2cc(N(C)Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: VGWZCGMVSMQUMB-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 458.5, ALogP 2.39, HBA 8, HBD 4, PSA 152.95, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: FLCKUBUGOFHCRF-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus (HIV) protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 800.95, ALogP 1.44, HBA 9, HBD 8, PSA 224.29, QED 0.12
Compound (SMILES): Cc1nc(O)c2cc(N(CCF)Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: KWMLJMCVFCWORK-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 490.51, ALogP 2.73, HBA 8, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): NCCc1c[nH]c2cc(O)c(O)cc12
InChIKey: SKOKLDQYOKPCPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against incorporation of Serotonin transporter uptake into the differentiated N-2a cells.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 192.22, ALogP 1.08, HBA 3, HBD 4, PSA 82.27, QED 0.54
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 14310 nM (pChEMBL 4.843999862670898)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): COCOc1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: UHCIWDIMSADLLR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 301.43, ALogP 4.09, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: DEBMANAPOANQRD-XPZBDPFPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 638.77, ALogP 3.31, HBA 6, HBD 5, PSA 166.75, QED 0.15
Compound (SMILES): CC1(C)OC(=O)C(OC2CCCCC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: XJWSIWJICISLID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.46, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)/C=C\CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: QTAYUWFZSBEHPK-SADARCSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity of compound against HIV protease from BRU (IIIB) strain of HIV- 1 virus was determined
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 624.87, ALogP 4.13, HBA 6, HBD 4, PSA 120, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: GGHCDVBZSIKOJD-GCXHJFECSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 659.78, ALogP 2.05, HBA 8, HBD 5, PSA 172.32, QED 0.27
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(O)cc1
InChIKey: KDDUDKICHBLUHR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.52, ALogP 4.19, HBA 10, HBD 1, PSA 114.68, QED 0.34
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(Br)c1
InChIKey: SGZNRTIACHKVSZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 459.41, ALogP 5.34, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIKey: RLEOZZSYFKNBQU-NPGWBMRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 34.99 nM (pChEMBL 7.460000038146973)
Descriptors: MW 583.73, ALogP 2.71, HBA 6, HBD 5, PSA 163.09, QED 0.23
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(Cl)c1
InChIKey: OHUGLAQJWNBNEE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.96, ALogP 5.23, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): C1=CCN(C2(c3cccc(C4OCCO4)c3)CCCCC2)CC1
InChIKey: SCDGIMHEHZWBEU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.44, ALogP 4.15, HBA 3, HBD 0, PSA 21.7, QED 0.78