lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(c3ccccn3)C2)cc1
InChIKey: PSLXXKMQUAZROE-DIAVIDTQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 392.5, ALogP 3.34, HBA 5, HBD 1, PSA 66.82, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2c2ccccn2)cc1
InChIKey: CITBWOHPECEAHH-DIAVIDTQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 392.5, ALogP 3.34, HBA 5, HBD 1, PSA 66.82, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccncc2)C2CSCN2C12C(=O)Nc1ccccc12
InChIKey: OIMWLTSBHXJDGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 499.59, ALogP 3.84, HBA 7, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C2CSCN2C12C(=O)Nc1ccccc12
InChIKey: VWTNSRLJCJUDPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 516.59, ALogP 4.59, HBA 6, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COc1ccc(C2C3CSCN3C3(C(=O)Nc4ccccc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIKey: FAYAYZMIJPEAGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 558.66, ALogP 4.47, HBA 8, HBD 1, PSA 86.33, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C2CSCN2C12C(=O)Nc1ccccc12
InChIKey: WLVHQLRRTANDNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 533.05, ALogP 5.1, HBA 6, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccccc12
InChIKey: COQGXOPRUKTRJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 498.6, ALogP 4.45, HBA 6, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccncc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIKey: ZTBOSGGAESESJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 534.04, ALogP 4.5, HBA 7, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIKey: MQWRRSNPTMSQIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 551.04, ALogP 5.24, HBA 6, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COc1ccc(C2C3CSCN3C3(C(=O)Nc4ccc(Cl)cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIKey: KKHDCFIRNGTLJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 593.1, ALogP 5.12, HBA 8, HBD 1, PSA 86.33, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIKey: POTLKKDIBKWYOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 567.49, ALogP 5.76, HBA 6, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIKey: RBPDBIRGGUXMDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 533.05, ALogP 5.1, HBA 6, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccncc2)C2CSCN2C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: QIFGLWSLSZQTRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 544.59, ALogP 3.75, HBA 9, HBD 1, PSA 123.9, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C2CSCN2C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: LKQKUGXJPJQUPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 561.59, ALogP 4.5, HBA 8, HBD 1, PSA 111.01, QED 0.37
Compound (SMILES): COc1ccc(C2C3CSCN3C3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIKey: WISDMZFSRGRFNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 603.65, ALogP 4.37, HBA 10, HBD 1, PSA 129.47, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C2CSCN2C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: OKHRNAOCKKMZOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 578.05, ALogP 5.01, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: IWIDWVCTAPKWBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 543.6, ALogP 4.36, HBA 8, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1O
InChIKey: HUJPOSGMEWSBGX-VMPITWQZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: XKVLLUWABVOODQ-WEVVVXLNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1OC
InChIKey: MWDJSQKNDLOBLB-VQHVLOKHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1OC
InChIKey: VJAYGIKWBKGYJF-WEVVVXLNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1O
InChIKey: SDJKQYUTPDOVQI-JLHYYAGUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 157.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.32, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1
InChIKey: FCQCOOZSDMTDDH-MDWZMJQESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 16920 nM (pChEMBL 4.769999980926514)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1OC
InChIKey: AOXZKEBKRSOYMQ-YRNVUSSQSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.37, ALogP 4.46, HBA 4, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc3ccccc3c2O)c1
InChIKey: VLWVNUOUJXQVQQ-FMIVXFBMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 11890 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc2ccccc2c1O
InChIKey: SJPYJWSNRGAPDC-ZRDIBKRKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 308.76, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc2ccccc2c1O
InChIKey: FSDAZTFQWAZVCC-KPKJPENVSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.76, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1O
InChIKey: PVJIQEOVQSCJKX-UXBLZVDNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 26120 nM (pChEMBL 4.579999923706055)
Descriptors: MW 343.21, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)c1c(O)ccc2ccccc12
InChIKey: PFXHOOQGFLTMQH-ZRDIBKRKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 274.32, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)ccc3ccccc23)cc1
InChIKey: SWAFUBVKLOPFCL-XYOKQWHBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)ccc3ccccc23)cc1OC
InChIKey: HZANAXFCPDVMLE-JXMROGBWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 334.37, ALogP 4.46, HBA 4, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(O)ccc3ccccc23)c1
InChIKey: WTEGMUZITYCZNV-PKNBQFBNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: PLUBRJKWDXVFIA-ZRDIBKRKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.76, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1c(O)ccc2ccccc12
InChIKey: WGEQQCFMQFDXNO-RMKNXTFCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.21, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CCN(CC)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: ZRULQYQOFNOCQL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.46, ALogP 3.22, HBA 4, HBD 2, PSA 82.27, QED 0.52
Compound (SMILES): CN1CCN(CC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1
InChIKey: ZDCHRCLWYNIDOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.48, ALogP 2.12, HBA 5, HBD 2, PSA 85.51, QED 0.5
Compound (SMILES): O=C(CN1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: HRIYESJFGQAVGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.44, ALogP 2.21, HBA 5, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): O=C(CN1CCCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: JLAGYCMWCGSRDH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.47, ALogP 3.36, HBA 4, HBD 2, PSA 82.27, QED 0.52
Compound (SMILES): O=C(Cn1cncn1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: IGOCWSKTDTXNEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.38, ALogP 2.17, HBA 6, HBD 2, PSA 109.74, QED 0.41
Compound (SMILES): CN(CC(=O)OC(C)(C)C)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: KFWVIZJMNZMAAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.52, ALogP 3.15, HBA 6, HBD 2, PSA 108.57, QED 0.34
Compound (SMILES): CN(CC(=O)O)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4.O=C(O)C(F)(F)F
InChIKey: GMJPDNSTWPLDIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.41, ALogP 1.89, HBA 5, HBD 3, PSA 119.57, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: BDDOWBVVFONWSR-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.48, ALogP 2.51, HBA 6, HBD 2, PSA 108.57, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: ZRIWPTUEECWPDI-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.56, ALogP 3.68, HBA 6, HBD 2, PSA 108.57, QED 0.33
Compound (SMILES): O=C(CN1CCC[C@H]1C(=O)O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4.O=C(O)C(F)(F)F
InChIKey: RVSDNDOCHHXLJS-NTISSMGPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.45, ALogP 2.43, HBA 5, HBD 3, PSA 119.57, QED 0.43
Compound (SMILES): O=C(O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: PXBGCYWEALZWAZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.37, ALogP 2.74, HBA 4, HBD 3, PSA 116.33, QED 0.48
Compound (SMILES): CCN(CC)C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: XWLPNKSIHBKGCZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.49, ALogP 3.52, HBA 4, HBD 2, PSA 99.34, QED 0.46
Compound (SMILES): O=C(CCC(=O)N1CCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: FGMJZIMXFWSFAS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.48, ALogP 3.28, HBA 4, HBD 2, PSA 99.34, QED 0.49
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: AXBPWWGIJSRLDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.5, ALogP 3.67, HBA 4, HBD 2, PSA 99.34, QED 0.47
Compound (SMILES): O=C(CCC(=O)N1C=CC=CC=C1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: JTJQVZLHHLYEPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.48, ALogP 4.08, HBA 4, HBD 2, PSA 99.34, QED 0.46
Compound (SMILES): O=C(CCC(=O)N1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: WRWZLXQWAVZNQR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.48, ALogP 2.52, HBA 5, HBD 2, PSA 108.57, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1
InChIKey: XWPAWCVIIJXLTE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 544.61, ALogP 3.74, HBA 6, HBD 2, PSA 128.88, QED 0.38
Compound (SMILES): Cl.O=C(CCC(=O)N1CCNCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: GMZCISZIBJSHEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.49, ALogP 2.09, HBA 5, HBD 3, PSA 111.37, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: KDOZELVYUHEJJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.57, ALogP 3.3, HBA 6, HBD 4, PSA 146.46, QED 0.21
Compound (SMILES): Cl.NCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: RIVIOECCRZMVNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.45, ALogP 1.73, HBA 5, HBD 4, PSA 134.15, QED 0.36
Compound (SMILES): O=C(CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4)NCCO
InChIKey: DOKCNMRMRWDCBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.44, ALogP 1.76, HBA 5, HBD 4, PSA 128.36, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: LKLUUPJMKYFYIM-FQEVSTJZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 529.59, ALogP 3.99, HBA 6, HBD 2, PSA 125.64, QED 0.29
Compound (SMILES): O=C(CCC(=O)N1CCC[C@H]1C(=O)O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: AGCVABWMGPZWHO-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.49, ALogP 2.73, HBA 5, HBD 3, PSA 136.64, QED 0.39
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: LANCNEJHKDHTPR-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.5, ALogP 2.13, HBA 5, HBD 3, PSA 142.43, QED 0.39
Compound (SMILES): O=C1CCC(c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)=NN1
InChIKey: SQQOJVCBSPUCHM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 372.38, ALogP 2.31, HBA 4, HBD 3, PSA 103.42, QED 0.57
Compound (SMILES): CN1N=C(c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CCC1=O
InChIKey: BTIURMAWMGWSQB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 by in vitro assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.41, ALogP 2.65, HBA 4, HBD 2, PSA 94.63, QED 0.63
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3cncn3)cc12)C(=O)O
InChIKey: YBSAQCUPLKZQEO-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.44, ALogP 2.55, HBA 7, HBD 2, PSA 127.32, QED 0.5
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3cccn3)cc12)C(=O)O
InChIKey: VQQBCGJKDAMCHZ-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.46, ALogP 3.16, HBA 6, HBD 2, PSA 114.43, QED 0.5
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3ccc(C(F)(F)F)n3)cc12)C(=O)O
InChIKey: WOQIQKYKNMVGLZ-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.45, ALogP 4.18, HBA 6, HBD 2, PSA 114.43, QED 0.43
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCNCC3)cc12)C(=O)O
InChIKey: ZLJMGGBUDDVMDJ-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.51, ALogP 2.38, HBA 6, HBD 3, PSA 111.88, QED 0.55
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCN(C)CC3)cc12)C(=O)O
InChIKey: WLOPIASEMSFICU-NRFANRHFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.54, ALogP 2.73, HBA 6, HBD 2, PSA 103.09, QED 0.6
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOCC3)cc12)C(=O)O
InChIKey: YODOKYMGJFAIPQ-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 432.5, ALogP 2.81, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccoc3)cc12)C(=O)O
InChIKey: JYGJKRYSCVUTOS-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 413.45, ALogP 4.23, HBA 5, HBD 2, PSA 109.75, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)o1
InChIKey: LLJREHOWNIBILL-NRFANRHFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 427.48, ALogP 4.54, HBA 5, HBD 2, PSA 109.75, QED 0.47
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc(Cl)o3)cc12)C(=O)O
InChIKey: FDXJBNPNRWLQES-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 447.9, ALogP 4.89, HBA 5, HBD 2, PSA 109.75, QED 0.44
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cccs3)cc12)C(=O)O
InChIKey: FCPPENPYSAPSJG-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.52, ALogP 4.7, HBA 5, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)s1
InChIKey: DKEROQXIMVSLEZ-NRFANRHFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.55, ALogP 5.01, HBA 5, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cc[nH]n3)cc12)C(=O)O
InChIKey: IWDKAPBWRZOGPO-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 413.46, ALogP 3.36, HBA 5, HBD 3, PSA 125.29, QED 0.45
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc[nH]3)cc12)C(=O)O
InChIKey: URNSMGRITRSYDT-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 412.47, ALogP 3.97, HBA 4, HBD 3, PSA 112.4, QED 0.44
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
InChIKey: MUMVNZHARHFSLP-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.51, ALogP 4.1, HBA 6, HBD 2, PSA 109.5, QED 0.48
Compound (SMILES): Cc1cnc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)s1
InChIKey: RMOHCLIILNDOTO-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.53, ALogP 4.41, HBA 6, HBD 2, PSA 109.5, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1
InChIKey: AJPXKPDDERRJRR-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 429.45, ALogP 3.33, HBA 7, HBD 2, PSA 135.53, QED 0.48
Compound (SMILES): CCc1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1
InChIKey: YEALYCAODNUTLF-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 443.48, ALogP 3.59, HBA 7, HBD 2, PSA 135.53, QED 0.44
Compound (SMILES): CC(C)c1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1
InChIKey: CEMRGJBBNAXOEV-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 457.51, ALogP 4.15, HBA 7, HBD 2, PSA 135.53, QED 0.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C(C)(C)C)n3)cc12)C(=O)O
InChIKey: NZQAAPJCTUNRMX-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.54, ALogP 4.32, HBA 7, HBD 2, PSA 135.53, QED 0.42
Compound (SMILES): CC(C)Cc1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1
InChIKey: SXULEDPOWFISCW-NRFANRHFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 471.54, ALogP 4.22, HBA 7, HBD 2, PSA 135.53, QED 0.39
Compound (SMILES): COCc1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1
InChIKey: NRYNGPSRPGKXBU-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 459.48, ALogP 3.17, HBA 8, HBD 2, PSA 144.76, QED 0.41
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C(F)(F)F)n3)cc12)C(=O)O
InChIKey: XOJQSQYURGQXNG-INIZCTEOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 483.42, ALogP 4.04, HBA 7, HBD 2, PSA 135.53, QED 0.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C4CC4)n3)cc12)C(=O)O
InChIKey: HFOQNWMRADMEPV-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 455.49, ALogP 3.9, HBA 7, HBD 2, PSA 135.53, QED 0.43
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C4CCC4)n3)cc12)C(=O)O
InChIKey: WJMYDAMERKEXFF-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 469.52, ALogP 4.29, HBA 7, HBD 2, PSA 135.53, QED 0.41
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C4CCCCC4)n3)cc12)C(=O)O
InChIKey: CZHZWZZBEPLJRV-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 497.57, ALogP 5.07, HBA 7, HBD 2, PSA 135.53, QED 0.36
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(-c4ccccc4)n3)cc12)C(=O)O
InChIKey: KEMDGKYEBOPVCD-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.53, ALogP 4.69, HBA 7, HBD 2, PSA 135.53, QED 0.33
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C4CCOC4)n3)cc12)C(=O)O
InChIKey: XIOASTZOHFEMRW-LGTGAQBVSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 485.52, ALogP 3.53, HBA 8, HBD 2, PSA 144.76, QED 0.4
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)SC1=S
InChIKey: XAFPIIQEWCRVCT-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 13230 nM (pChEMBL 4.880000114440918)
Descriptors: MW 455.95, ALogP 4.48, HBA 6, HBD 1, PSA 75.43, QED 0.45
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)SC1=S
InChIKey: GDERKNVUSXBFED-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 12140 nM (pChEMBL 4.920000076293945)
Descriptors: MW 500.4, ALogP 4.59, HBA 6, HBD 1, PSA 75.43, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S
InChIKey: ZPWZJECWRLVFNT-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 14220 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.4, ALogP 4.59, HBA 6, HBD 1, PSA 75.43, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: MASHZQIAHILAKC-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 466.5, ALogP 3.73, HBA 8, HBD 1, PSA 118.57, QED 0.25
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
InChIKey: DAYICSHGSODSCK-BKUYFWCQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 471.56, ALogP 4.98, HBA 6, HBD 1, PSA 75.43, QED 0.33
Compound (SMILES): COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: NSAJXXRUPQCLKB-WQRHYEAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 451.53, ALogP 3.83, HBA 7, HBD 1, PSA 84.66, QED 0.45
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S
InChIKey: RDUVWTFQUMZLIG-PDGQHHTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 469.98, ALogP 4.87, HBA 6, HBD 1, PSA 75.43, QED 0.41
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: QUZQYKYGVHDDBX-ZDLGFXPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.42, ALogP 5.52, HBA 6, HBD 1, PSA 75.43, QED 0.35
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: ZMGPAQFHNPOHDY-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 518.45, ALogP 5.91, HBA 6, HBD 1, PSA 75.43, QED 0.31
Compound (SMILES): O=C(O)CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S
InChIKey: OZRUFXRUVZXKEG-ZHZULCJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 498.03, ALogP 5.65, HBA 6, HBD 1, PSA 75.43, QED 0.25
Compound (SMILES): O=C(O)CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: CBZKOVALZBMLBQ-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 532.47, ALogP 6.3, HBA 6, HBD 1, PSA 75.43, QED 0.21
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S
InChIKey: XIVSWKDHUADJLS-QNGOZBTKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 512.06, ALogP 6.04, HBA 6, HBD 1, PSA 75.43, QED 0.21
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: MSCZSHSUKYAQRV-BKUYFWCQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 546.5, ALogP 6.69, HBA 6, HBD 1, PSA 75.43, QED 0.18
Compound (SMILES): O=C(Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)c1cc(O)c(O)c(O)c1
InChIKey: GOAGOOMUMXTQLM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate measured after 40 mins by fluorescence photometry analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 454.34, ALogP 2.62, HBA 11, HBD 7, PSA 198.12, QED 0.18
Compound (SMILES): OCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: ZXCTUMANKFYHJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 317.43, ALogP 2.77, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CC(O)COc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: LHJMNLIHKFESGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 331.46, ALogP 3.16, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): CC[C@@H](O)COc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: PZONYCWNCPPYJG-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.48, ALogP 3.55, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): CC[C@H](O)COc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: PZONYCWNCPPYJG-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 345.48, ALogP 3.55, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): CC(C)(O)COc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: FMXJFRYNHUCJIE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.48, ALogP 3.55, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): COCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: VOTUJMHOTMUPNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.46, ALogP 3.42, HBA 4, HBD 0, PSA 30.93, QED 0.77
Compound (SMILES): CSCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: HJQQVXFJMGDFGZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.52, ALogP 4.14, HBA 4, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CSCCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: UKAHUAMAUQOKOD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.55, ALogP 4.53, HBA 4, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): CS(=O)(=O)CCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: GDDACYSSEVBCQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.52, ALogP 2.82, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: QEWJHGKQGHFKCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 393.55, ALogP 3.21, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): c1cc2c(cc1O[C@@H]1CCOC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: MIXXPXMCFRJNIY-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 343.47, ALogP 3.57, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): c1cc2c(cc1O[C@H]1CCOC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: MIXXPXMCFRJNIY-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.47, ALogP 3.57, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): c1cc2c(cc1OC1CCSC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: NOCGMUFBVUCSBB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.54, ALogP 4.28, HBA 4, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): c1cc2c(cc1OCC1CCOC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: GMOSEDOBJNKJRU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 357.49, ALogP 3.81, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): c1cc2c(cc1OCC1CCCO1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: GGSRLYYZMAZEFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.49, ALogP 3.96, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): c1cc2c(cc1OC1CCOCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: YNKPLBQGWUHGHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.49, ALogP 3.96, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): c1cc2c(cc1OC1CCSCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: XXNVFNZAABJZOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 373.56, ALogP 4.67, HBA 4, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): c1cc2c(cc1OCC1CCSCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: VHABVERYNGLMMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.59, ALogP 4.92, HBA 4, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)C1
InChIKey: KYWSIAIGNRFJIT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.53, ALogP 2.96, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: OZMRAMSUYZLMIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.56, ALogP 3.35, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BITWXVYTBYRISR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.59, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.75