lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1cccc(C(F)(F)F)c1
InChIKey: ZMSNARUZUICOMA-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase, chloroplastic (SINGLE PROTEIN), Pisum sativum
UniProt: P30124
Assay: Inhibition of Pisum sativum PBGS using 5-ALA as substrate
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: WHSUUZXAOAGSJL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Reversible inhibition of recombinant full length PTP1B (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 698.64, ALogP 5.81, HBA 7, HBD 7, PSA 194.21, QED 0.09
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: WEUKZLZVXHNRLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 888.63, ALogP 4.27, HBA 10, HBD 12, PSA 329.5, QED 0.08
Compound (SMILES): Cc1ccc(-n2cc(COc3ccc(-c4nc5c(ccc6ccccc65)o4)cc3)nn2)cc1
InChIKey: YBJCRAVBJOTPRR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTP1B in rat liver homogenates using p-nitro phenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 432.48, ALogP 6.12, HBA 6, HBD 0, PSA 65.97, QED 0.33
Compound (SMILES): FC(F)(F)c1ccc(-n2cc(COc3ccc(-c4nc5c(ccc6ccccc65)o4)cc3)nn2)cc1
InChIKey: PWKASHMPKPROHA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTP1B in rat liver homogenates using p-nitro phenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 486.45, ALogP 6.83, HBA 6, HBD 0, PSA 65.97, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3cncc(Br)c3)o2)cc(OC)c1OC
InChIKey: IAVOGVQEPNTQOW-SNAWJCMRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 62750 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.25, ALogP 4.09, HBA 7, HBD 0, PSA 79.5, QED 0.6
Compound (SMILES): COc1ccc(-c2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3)o2)cc1
InChIKey: XLJFGSYEPKKALN-BJMVGYQFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 61210 nM (pChEMBL 4.210000038146973)
Descriptors: MW 368.39, ALogP 3.94, HBA 7, HBD 0, PSA 75.84, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3cccnc3)o2)cc(OC)c1OC
InChIKey: OIWNPRASAQXIPV-VOTSOKGWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 65010 nM (pChEMBL 4.190000057220459)
Descriptors: MW 339.35, ALogP 3.33, HBA 7, HBD 0, PSA 79.5, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)c1
InChIKey: XEWDTMDPYOQZCZ-FNORWQNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 49360 nM (pChEMBL 4.309999942779541)
Descriptors: MW 337.29, ALogP 3.54, HBA 7, HBD 0, PSA 100.52, QED 0.53
Compound (SMILES): Clc1ccccc1-c1nnc(/C=C/c2ccc3c(c2)OCO3)o1
InChIKey: JRECYCSKLKEGLF-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 47420 nM (pChEMBL 4.320000171661377)
Descriptors: MW 326.74, ALogP 4.29, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)cc1
InChIKey: LGMUVAKAUXXQQU-KRXBUXKQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 37620 nM (pChEMBL 4.420000076293945)
Descriptors: MW 337.29, ALogP 3.54, HBA 7, HBD 0, PSA 100.52, QED 0.53
Compound (SMILES): COc1cc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)cc(OC)c1OC
InChIKey: HPAPFCYFHWZMAP-FNORWQNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 48560 nM (pChEMBL 4.309999942779541)
Descriptors: MW 382.37, ALogP 3.66, HBA 8, HBD 0, PSA 85.07, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)cc1OC
InChIKey: FYVFDNAHZCLCNM-XBXARRHUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 40520 nM (pChEMBL 4.389999866485596)
Descriptors: MW 352.35, ALogP 3.65, HBA 7, HBD 0, PSA 75.84, QED 0.69
Compound (SMILES): Clc1ccc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)c(Cl)c1
InChIKey: NFANTQGYWHAJBS-QHHAFSJGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 50280 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.18, ALogP 4.94, HBA 5, HBD 0, PSA 57.38, QED 0.66
Compound (SMILES): Fc1ccc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)cc1Cl
InChIKey: YPGJCORDTFAJPM-QHHAFSJGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 49640 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.73, ALogP 4.43, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): Brc1cncc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)c1
InChIKey: LMSFCHFDQRMMOL-DUXPYHPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 52530 nM (pChEMBL 4.28000020980835)
Descriptors: MW 372.18, ALogP 3.79, HBA 6, HBD 0, PSA 70.27, QED 0.7
Compound (SMILES): C(=C/c1nnc(-c2ccccc2)o1)\c1ccc2c(c1)OCO2
InChIKey: NQLKGVXJYSBGRZ-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.29, ALogP 3.64, HBA 5, HBD 0, PSA 57.38, QED 0.74
Compound (SMILES): Brc1ccccc1-c1nnc(/C=C/c2ccc3c(c2)OCO3)o1
InChIKey: CHOCPYIVLXZZLG-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 40180 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.19, ALogP 4.4, HBA 5, HBD 0, PSA 57.38, QED 0.68
Compound (SMILES): Fc1ccc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)c(Cl)c1
InChIKey: QYORSSQEOKIQTC-QHHAFSJGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 19630 nM (pChEMBL 4.710000038146973)
Descriptors: MW 344.73, ALogP 4.43, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): Clc1ncccc1-c1nnc(/C=C/c2ccc3c(c2)OCO3)o1
InChIKey: YTTOVVGZMRHHGV-GQCTYLIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 54330 nM (pChEMBL 4.260000228881836)
Descriptors: MW 327.73, ALogP 3.68, HBA 6, HBD 0, PSA 70.27, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)cc1
InChIKey: QYALUIUBQQFYMG-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 45310 nM (pChEMBL 4.340000152587891)
Descriptors: MW 306.32, ALogP 3.94, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): C(=C/c1nnc(-c2cccnc2)o1)\c1ccc2c(c1)OCO2
InChIKey: PKTSQJLNDYGEBV-GQCTYLIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 48520 nM (pChEMBL 4.309999942779541)
Descriptors: MW 293.28, ALogP 3.03, HBA 6, HBD 0, PSA 70.27, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)cc1
InChIKey: REPYKSDWXIDAFQ-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 42760 nM (pChEMBL 4.369999885559082)
Descriptors: MW 322.32, ALogP 3.64, HBA 6, HBD 0, PSA 66.61, QED 0.73
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccccc3)o2)cc(OC)c1OC
InChIKey: KXQSCYVXKMHGGA-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 24890 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.36, ALogP 3.93, HBA 6, HBD 0, PSA 66.61, QED 0.68
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(C)cc3)o2)cc(OC)c1OC
InChIKey: IEXILXPOQLTHQK-JXMROGBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 60210 nM (pChEMBL 4.21999979019165)
Descriptors: MW 352.39, ALogP 4.24, HBA 6, HBD 0, PSA 66.61, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(Cl)cc3Cl)o2)cc(OC)c1OC
InChIKey: WIHARNJSUAVRSG-QPJJXVBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 62220 nM (pChEMBL 4.210000038146973)
Descriptors: MW 407.25, ALogP 5.24, HBA 6, HBD 0, PSA 66.61, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3cccnc3Cl)o2)cc(OC)c1OC
InChIKey: RFSVIGDEXZMDPU-VOTSOKGWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 61210 nM (pChEMBL 4.210000038146973)
Descriptors: MW 373.8, ALogP 3.98, HBA 7, HBD 0, PSA 79.5, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccccc3Br)o2)cc(OC)c1OC
InChIKey: AJWPLFVLRWAACK-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 64920 nM (pChEMBL 4.190000057220459)
Descriptors: MW 417.26, ALogP 4.7, HBA 6, HBD 0, PSA 66.61, QED 0.58
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccc(Cl)cc1
InChIKey: IJNVPBUKXATNNR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIKey: BKSQHIKAUPPMAY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 179.3 nM (pChEMBL 6.75)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIKey: MLLKPBZCMWKIND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccccc2Cl)C1c1ccc(Cl)cc1
InChIKey: MEPVQYBSRCKVHV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 7619 nM (pChEMBL 5.119999885559082)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccc(Cl)c(Cl)c1
InChIKey: LUQRHZHXLQQJTM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 284.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.08, ALogP 5.3, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1ccc(Cl)c(Cl)c1
InChIKey: HTKNCQZCINRNGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 280.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2cccc(Cl)c2)C1c1ccc(Cl)c(Cl)c1
InChIKey: KVVQAOOISUGMSL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 171.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccccc2Cl)C1c1ccc(Cl)c(Cl)c1
InChIKey: UUNYJDCLTZOEDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 1731 nM (pChEMBL 5.760000228881836)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccccc1Cl
InChIKey: DARUNLRORREIKV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1ccccc1Cl
InChIKey: KECBOARJOOAZSP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2cccc(Cl)c2)C1c1ccccc1Cl
InChIKey: YIXJHLSDNZJSDC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1cccc(Cl)c1
InChIKey: XOMFYIZXAHTPCL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1cccc(Cl)c1
InChIKey: HAUQQZNNDHTKIA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2cccc(Cl)c2)C1c1cccc(Cl)c1
InChIKey: OZKUXEIZXWPRFX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccccc1
InChIKey: LTOCWIOHTZQZEL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1ccccc1
InChIKey: UCFURURGGMKGCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 271.75, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2cccc(Cl)c2)C1c1ccccc1
InChIKey: UXGIXJLEBICYQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 271.75, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccccc2Cl)C1c1ccccc1
InChIKey: AXKWQHHRWNPPGK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 271.75, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccc2ccccc2c1
InChIKey: YHCGXHXZKOJYFY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 120.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.25, ALogP 5.14, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1ccc2ccccc2c1
InChIKey: JFHFWAQIJRRGSM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells
Measurement: IC50 = 159.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.81, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1NCC(c2ccccc2Cl)C1c1ccc2ccccc2c1
InChIKey: QOTGNPSPQIIZKE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 321.81, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1CCc2cc(OCc3cccc(Cl)c3)ccc2N1
InChIKey: ZOOFQUITRAUISA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 287.75, ALogP 3.8, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C1CCc2cc(OCc3cccc(Br)c3)ccc2N1
InChIKey: ILXPMSORJOKCBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 332.2, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C1CCc2cc(OCCc3ccccc3)ccc2N1
InChIKey: MMJBZBLQNNAVCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 267.33, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C1CCc2cc(OCCCc3ccccc3)ccc2N1
InChIKey: OWCOIDFFIHFSGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 281.35, ALogP 3.58, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C1CCc2ccc(OCc3cccc(Cl)c3)cc2N1
InChIKey: YODAVEOGBVTERT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 287.75, ALogP 3.8, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C1CCc2ccc(OCc3cccc(Br)c3)cc2N1
InChIKey: MHQJPPPGGALWQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Reversible competitive inhibition of recombinant human MAO-B using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by Lineweaver-Burk plot analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 332.2, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C1CCc2ccc(OCCc3ccccc3)cc2N1
InChIKey: YUQYMYYOEMMPMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 267.33, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C1CCc2ccc(OCCCc3ccccc3)cc2N1
InChIKey: FCNRKSJOVWUYPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.36, ALogP 3.58, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: STCDDFFHVOKLJM-LBPRGKRZSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccc(Cl)cc1
InChIKey: QSCTUHMIAWVPOA-LLVKDONJSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.82, ALogP 4.25, HBA 5, HBD 3, PSA 101.13, QED 0.62
Compound (SMILES): C[C@H](c1ccccc1)N(C)c1nc(-c2cccc(C(=O)O)c2)cnc1N
InChIKey: PTXWQOZTCITZIR-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 3.62, HBA 5, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): C[C@@H](Oc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: PZNIRCZONXUEPF-GFCCVEGCSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.56, HBA 5, HBD 2, PSA 98.33, QED 0.74
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)C1CCCCC1
InChIKey: AFFMWKAYXLJTRP-GFCCVEGCSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.43, ALogP 3.8, HBA 5, HBD 3, PSA 101.13, QED 0.76
Compound (SMILES): Nc1ncc(-c2cccc(C(=O)O)c2)nc1NCC1CCCC1
InChIKey: CNAGFQOFYLWYGN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.37, ALogP 3.03, HBA 5, HBD 3, PSA 101.13, QED 0.78
Compound (SMILES): COCCNc1nc(-c2cccc(C(=O)O)c2)cnc1N
InChIKey: XAHXXCJVAGRPDA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 1.48, HBA 6, HBD 3, PSA 110.36, QED 0.69
Compound (SMILES): C[C@@H](Nc1cc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: JMGOQTLTMHGRMH-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 333.39, ALogP 4.2, HBA 4, HBD 3, PSA 88.24, QED 0.65
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)ccc1N)c1ccccc1
InChIKey: HEJGPHKQJOZTKI-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 4.2, HBA 4, HBD 3, PSA 88.24, QED 0.65
Compound (SMILES): C[C@@H](Nc1cncc(-c2cccc(C(=O)O)c2)n1)c1ccccc1
InChIKey: MWBMIZASPIWMIT-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 319.36, ALogP 4.01, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1O)c1ccccc1
InChIKey: IVYRBSSAPBRHOZ-GFCCVEGCSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.72, HBA 5, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): CNc1ncc(-c2cccc(C(=O)O)c2)nc1N[C@H](C)c1ccccc1
InChIKey: NRUYOXKOMBELMP-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 4.06, HBA 5, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): CC(=O)Nc1ncc(-c2cccc(C(=O)O)c2)nc1N[C@H](C)c1ccccc1
InChIKey: IJFUSRTYXKAEBH-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 3.97, HBA 5, HBD 3, PSA 104.21, QED 0.6
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1NS(C)(=O)=O)c1ccccc1
InChIKey: GGAKYZDVSFEUAZ-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.47, ALogP 3.39, HBA 6, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): Cc1nc(N)c(N[C@H](C)c2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIKey: GGWLVTMJKAUOCC-GFCCVEGCSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccc(Cl)cc2)n1
InChIKey: ARFUEGGWDJJGFD-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.85, ALogP 4.56, HBA 5, HBD 3, PSA 101.13, QED 0.6
Compound (SMILES): C[C@@H](Nc1nc(-c2csc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: YFLYEBVFXCKBQS-SNVBAGLBSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP 3.66, HBA 6, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1cnc(N)c(N[C@H](C)c2ccccc2)n1
InChIKey: YGUARMWPZRIABU-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): Cc1ccc(-c2cnc(N)c(N[C@H](C)c3ccccc3)n2)cc1C(=O)O
InChIKey: HDOMNNGFFVOCRA-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)cc(-c2cnc(N)c(N[C@H](C)c3ccccc3)n2)c1
InChIKey: YHOZUAHPPJGNAH-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccccc2)n1
InChIKey: REHTYBODXHEKHH-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): CC(C)c1ccc(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccccc2)n1
InChIKey: FSRNNSMQOQPDRT-CQSZACIVSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.46, ALogP 4.72, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): COc1ccc(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccccc2)n1
InChIKey: IPPCFMZAQYUQPP-GFCCVEGCSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 364.41, ALogP 3.61, HBA 6, HBD 3, PSA 110.36, QED 0.61
Compound (SMILES): C[C@@H](Nc1nc(-c2cc(C(=O)O)ccc2Cl)cnc1N)c1ccccc1
InChIKey: NKUNTWSMUIPKSU-LLVKDONJSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.82, ALogP 4.25, HBA 5, HBD 3, PSA 101.13, QED 0.62
Compound (SMILES): Nc1ncc(-c2cccc(C(=O)O)c2)nc1NCc1ccccc1
InChIKey: BHODNZGDUOGUGS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.35, ALogP 3.04, HBA 5, HBD 3, PSA 101.13, QED 0.67
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: STCDDFFHVOKLJM-GFCCVEGCSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc(N)c(N[C@H](C)c3ccccc3)n2)c1
InChIKey: ZBGSTBDOVHSUIJ-CQSZACIVSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 4.08, HBA 6, HBD 2, PSA 90.13, QED 0.64
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(N)=O)c2)cnc1N)c1ccccc1
InChIKey: FZFWYJMLKPAXBM-GFCCVEGCSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 333.4, ALogP 3, HBA 5, HBD 3, PSA 106.92, QED 0.67
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)NS(C)(=O)=O)c2)cnc1N)c1ccccc1
InChIKey: YBXVHPJOTYOWNB-CYBMUJFWSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.49, ALogP 2.59, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): C[C@@H](Nc1nc(-c2ccnc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: FHEKZRXHUQDBNU-LLVKDONJSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 335.37, ALogP 2.99, HBA 6, HBD 3, PSA 114.02, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(-c2ccccc2C(=O)O)cnc1N)c1ccccc1
InChIKey: OSYVNAQATFTZLQ-GFCCVEGCSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(-c2ccc(C(=O)O)cc2)cnc1N)c1ccccc1
InChIKey: QAVFLBIUQGWUFC-GFCCVEGCSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(-c2ccc(C(=O)O)c(O)c2)cnc1N)c1ccccc1
InChIKey: CFMRRNWKLDNQFO-LLVKDONJSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.38, ALogP 3.3, HBA 6, HBD 4, PSA 121.36, QED 0.56
Compound (SMILES): C[C@@H](Nc1nc(-n2cc(C(=O)O)cn2)cnc1N)c1ccccc1
InChIKey: PQAWWYNRMSWYKC-SNVBAGLBSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.34, ALogP 2.12, HBA 7, HBD 3, PSA 118.95, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccc(Cl)cc2)n[nH]1)C1CCCCC1
InChIKey: DRDCKXDPQDNGFX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.79, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Cc1cccc(-c2ccc3nc(NC(=O)CCC4CCCC4)nn3c2)c1
InChIKey: YZEOCXFPBXKDOO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.61, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)NC2=CC(=O)CC(C)(C)C2)c1
InChIKey: RTPRFPKNSBJZMU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 3.09, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3cc4ccccc4o3)o2)cc(OC)c1OC
InChIKey: BNXZISZTKXZRRK-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 60430 nM (pChEMBL 4.21999979019165)
Descriptors: MW 378.38, ALogP 4.68, HBA 7, HBD 0, PSA 79.75, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccco3)o2)cc(OC)c1OC
InChIKey: SEOVTKAZJPJZPK-VOTSOKGWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 328.32, ALogP 3.53, HBA 7, HBD 0, PSA 79.75, QED 0.68
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC
InChIKey: NGCAUSATIANLHG-RUDMXATFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 49010 nM (pChEMBL 4.309999942779541)
Descriptors: MW 383.36, ALogP 3.84, HBA 8, HBD 0, PSA 109.75, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc(OC)c1OC
InChIKey: GYJROTXLCBBVRP-BQYQJAHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 428.44, ALogP 3.96, HBA 9, HBD 0, PSA 94.3, QED 0.5
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc(OC)c1OC
InChIKey: HICXXNVLXWLTMM-BQYQJAHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 65790 nM (pChEMBL 4.179999828338623)
Descriptors: MW 383.36, ALogP 3.84, HBA 8, HBD 0, PSA 109.75, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccccc3Cl)o2)cc(OC)c1OC
InChIKey: LOECOEFDAUWNEW-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 58070 nM (pChEMBL 4.239999771118164)
Descriptors: MW 372.81, ALogP 4.59, HBA 6, HBD 0, PSA 66.61, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(F)cc3Cl)o2)cc(OC)c1OC
InChIKey: OLPJOEZEYXDIIC-QPJJXVBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method
Measurement: IC50 = 60230 nM (pChEMBL 4.21999979019165)
Descriptors: MW 390.8, ALogP 4.73, HBA 6, HBD 0, PSA 66.61, QED 0.61
Compound (SMILES): Cc1csc(Nc2ncc(Br)cc2OCc2ccccc2)n1
InChIKey: BVQJWGILQNRURY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.28, ALogP 4.93, HBA 5, HBD 1, PSA 47.04, QED 0.69