lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccnc1)C1Cc2nc(-c3ccsc3)sc2N1CC1CC1.O=C(O)C(F)(F)F
InChIKey: KYGGPPGTXQRFRY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 35185.32 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.51, ALogP 4.05, HBA 6, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): N#Cc1ccc(N2CCCC3(CCN(c4cccnc4)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: ZHVFRMIMTKQSSU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24224.62 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.45, ALogP 3.84, HBA 4, HBD 0, PSA 43.16, QED 0.84
Compound (SMILES): Cc1ccc(CN2CCn3c(CNC(=O)c4cccn4C)cnc3C2)s1.O=C(O)C(F)(F)F
InChIKey: VWVSFOHDPBGVNP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 62458.54 nM (pChEMBL 4.199999809265137)
Descriptors: MW 369.49, ALogP 2.54, HBA 6, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)o1.O=C(O)C(F)(F)F
InChIKey: MWPZLZIIZPAWTN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 54688.04 nM (pChEMBL 4.260000228881836)
Descriptors: MW 352.35, ALogP 2.06, HBA 6, HBD 1, PSA 101.47, QED 0.77
Compound (SMILES): CC(C)Nc1nc2c(cc1C(=O)NCC1CC1)CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F
InChIKey: SLKRJHGDDXNNJF-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 23750.02 nM (pChEMBL 4.619999885559082)
Descriptors: MW 380.51, ALogP 1.4, HBA 5, HBD 2, PSA 91.4, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1.O=C(O)C(F)(F)F
InChIKey: QFXQQYPKSWBNCH-HNOOLODWSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27350.58 nM (pChEMBL 4.559999942779541)
Descriptors: MW 358.41, ALogP 2.86, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): O=C(O)C(F)(F)F.c1cc(-c2ccc3c(c2)CCC32CCN(c3nncs3)CC2)ccn1
InChIKey: KSTDDXKQVXIJNH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24881.65 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.48, ALogP 4.08, HBA 5, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): CC(C)(CO)CNC(=O)c1cc(-c2cc[nH]n2)n2ccccc12.O=C(O)C(F)(F)F
InChIKey: IOLFSHKJZHFWDS-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 17514 nM (pChEMBL 4.760000228881836)
Descriptors: MW 312.37, ALogP 2.08, HBA 4, HBD 3, PSA 82.42, QED 0.67
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC(C)C)CCN(c1ccncn1)CC2.O=C(O)C(F)(F)F
InChIKey: OZTQAIWIPGHHTJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 29524.87 nM (pChEMBL 4.53000020980835)
Descriptors: MW 354.46, ALogP 1.9, HBA 6, HBD 2, PSA 83.04, QED 0.85
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC1CC1)CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F
InChIKey: YUXIIMSLOZSCFG-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 22233.15 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.46, ALogP 0.62, HBA 5, HBD 2, PSA 91.4, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: CGRCVIZBNRUWLY-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-aminoluciferin as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by bioluminescent assays
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 319.38, ALogP 1.97, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YFHVCODMDZNZEA-PCUGXKRQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 2.51, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UBZUWPDBCILNBN-VNHOCEMUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 974.15, ALogP -2.8, HBA 13, HBD 11, PSA 373.51, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PJAGGJPKGNYFJH-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 3.29, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): [I-].[I-].c1ccc2c(c1)cc1ccccc1[n+]2CCCCCC[n+]1c2ccccc2cc2ccccc21
InChIKey: HJNNIKKWXZBTDJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1ccc(-c2ccccc2)cc1)Cc1ccc(-c2ccccc2)cc1.[Br-].[Br-]
InChIKey: ACHIJGBTXQERKM-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 506.78, ALogP 8.43, HBA 0, HBD 0, PSA 0, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c[n+](CCCCCC[n+]1cc3ccccc3c3ccccc31)c1ccccc21
InChIKey: GENORUDGXFJMHT-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc1c2ccc[n+]1CCCCCC[n+]1cccc2c3ccccc3ccc21
InChIKey: QEJLYOXACMXFBS-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c[n+](Cc1ccc(C[n+]3cc4ccccc4c4ccccc43)cc1)c1ccccc21
InChIKey: JNTRESZWZUEBDP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.6, ALogP 6.97, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): C[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: ONQKWJRMNBAMQN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): CCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: AJFRBSNUDFHDTQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 222.31, ALogP 3.69, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): CC(C)[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: HRNZEXRWOYPXRR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 222.31, ALogP 3.86, HBA 0, HBD 0, PSA 3.88, QED 0.43
Compound (SMILES): CCCCCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: XKAYRVXAYVOERL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 264.39, ALogP 4.86, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): [Br-].c1ccc(C[n+]2cc3ccccc3c3ccccc32)cc1
InChIKey: RBNLSIUZCHLCLG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(CC[n+]2cc3ccccc3c3ccccc32)cc1
InChIKey: QDRIDOYDSLXOIK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 284.38, ALogP 4.52, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: AUZKQJMCIQQPRT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): O=C(O)C[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: LZLREQGTYDUQKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 238.27, ALogP 2.37, HBA 1, HBD 1, PSA 41.18, QED 0.55
Compound (SMILES): CC(=O)OCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: FGXYQSIBQWMTQI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible competitive inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 266.32, ALogP 2.84, HBA 2, HBD 0, PSA 30.18, QED 0.41
Compound (SMILES): C[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: HAZNRILVUQCBNR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: BLBWFNUOWVLDGA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(CC[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: TVRXPWPZFHQCFP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 284.38, ALogP 4.52, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: GNJPVTDVZKESCC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): CC(=O)OCC[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: VESRRXOTXVMGGM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible competitive inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 266.32, ALogP 2.84, HBA 2, HBD 0, PSA 30.18, QED 0.41
Compound (SMILES): C[n+]1cccc2ccc3ccccc3c21.[I-]
InChIKey: FVZIRMJVMSWUPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): C[n+]1c2ccccc2cc2ccccc21.[I-]
InChIKey: BJHOZJGCQBGXHT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1c2ccccc2cc2ccccc21.[Br-]
InChIKey: FCVNHSMHFKWIMO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): CC(=O)OCC[n+]1c2ccccc2cc2ccccc21.[Br-]
InChIKey: QRNVEBUVJKSDDW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible competitive inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 266.32, ALogP 2.84, HBA 2, HBD 0, PSA 30.18, QED 0.41
Compound (SMILES): CC(=O)OCC[n+]1ccccc1.[Br-]
InChIKey: XEEGDFSSWVXHER-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible competitive inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 166.2, ALogP 0.54, HBA 2, HBD 0, PSA 30.18, QED 0.48
Compound (SMILES): O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
InChIKey: FAOMZVDZARKPFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 in presence of NAD+ by LC-MS/MS analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.12, ALogP 3.17, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Oc1cc(O)n2nccc2n1
InChIKey: SLHCRNWCKCTZMF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 151.12, ALogP 0.14, HBA 5, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cnn2c(O)cc(O)nc12
InChIKey: ICBOCQJKAICAQM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 196.12, ALogP 0.05, HBA 7, HBD 2, PSA 113.79, QED 0.49
Compound (SMILES): Oc1cc(O)n2ncc(Br)c2n1
InChIKey: YEKFCEYLMULEEQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 230.02, ALogP 0.9, HBA 5, HBD 2, PSA 70.65, QED 0.7
Compound (SMILES): Oc1cc(O)n2ncc(Cl)c2n1
InChIKey: LVQRZMUWAKGLRI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 185.57, ALogP 0.79, HBA 5, HBD 2, PSA 70.65, QED 0.64
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccccc3)c2n1
InChIKey: UMOILRYDPQMJET-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 227.22, ALogP 1.81, HBA 5, HBD 2, PSA 70.65, QED 0.66
Compound (SMILES): Oc1cc(O)n2ncc(-c3cccnc3)c2n1
InChIKey: GSWVYYXDNVSEAU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 228.21, ALogP 1.2, HBA 6, HBD 2, PSA 83.54, QED 0.65
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccc(Br)cc3)c2n1
InChIKey: NGESRZOVHZOPDY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 306.12, ALogP 2.57, HBA 5, HBD 2, PSA 70.65, QED 0.72
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: LTWAQUUFQHRERA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 2, PSA 70.65, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(-c2cnn3c(O)cc(O)nc23)cc1
InChIKey: GTXMRYGWIYZRJN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 284.28, ALogP 1.77, HBA 6, HBD 3, PSA 99.75, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnn3c(O)cc(O)nc23)cc1
InChIKey: IWGALOIXURQHMH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 241.25, ALogP 2.12, HBA 5, HBD 2, PSA 70.65, QED 0.68
Compound (SMILES): Cc1cccc(-c2cnn3c(O)cc(O)nc23)c1
InChIKey: PXLCSUBOMYONPR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 241.25, ALogP 2.12, HBA 5, HBD 2, PSA 70.65, QED 0.68
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccc4c(c3)OCO4)c2n1
InChIKey: AJTXUJJPXKYNBN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 271.23, ALogP 1.54, HBA 7, HBD 2, PSA 89.11, QED 0.7
Compound (SMILES): Clc1ccc(-c2ccno2)cc1
InChIKey: DLWSAUPFARYKDH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 179.61, ALogP 3, HBA 2, HBD 0, PSA 26.03, QED 0.67
Compound (SMILES): Oc1cc(-c2ccc(Cl)cc2)on1
InChIKey: DLYXFWMNCVTAMQ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 195.6, ALogP 2.7, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): CCCCCCCCCCN1CCCC(C(N)=O)C1
InChIKey: OMEGGEGEDLYEDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 268.44, ALogP 3.32, HBA 2, HBD 1, PSA 46.33, QED 0.62
Compound (SMILES): CCCCCCCCCCN1CCCC(C(=O)NC)C1
InChIKey: FTFOOCHXPXQQDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 282.47, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCCCCCCCCCN1CCCC(C(=O)NCC)C1
InChIKey: KSVLIWUNKDYWIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 296.5, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CCCCCCCCCCN1CCCC(C(=O)N(C)C)C1
InChIKey: MTMUCWVKDIMNHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 296.5, ALogP 3.93, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CCCCCCCCCCN1CCCC(C(=O)N(C)CC)C1
InChIKey: YXLLRNGIFYOCKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.53, ALogP 4.32, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCCCCCCCCCN1CCCC(C(=O)N(CCC)CCC)C1
InChIKey: SKWZMIRZELNHEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.61, ALogP 5.49, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): Oc1cc(O)n2ncc(-c3cccc4ccccc34)c2n1
InChIKey: ROYOHVTXBIPYES-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.28, ALogP 2.96, HBA 5, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): O=C(O)c1cc(=O)c2c(ccc3c(=O)cc(C(=O)O)[nH]c32)[nH]1
InChIKey: RAEIRHYFVKEMOH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO-K1 cells after 90 mins by beta-arrestin 2 recruitment assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 300.23, ALogP 0.77, HBA 4, HBD 4, PSA 140.32, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YFHVCODMDZNZEA-PCUGXKRQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of LPS-induced iNOS in human BV2 cells after 4 hrs by DAF-FMDA dye-based fluorescence assay
Measurement: IC50 = 18870 nM (pChEMBL 4.71999979019165)
Descriptors: MW 295.34, ALogP 2.51, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UBZUWPDBCILNBN-VNHOCEMUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 974.15, ALogP -2.8, HBA 13, HBD 11, PSA 373.51, QED 0.08
Compound (SMILES): [I-].[I-].c1ccc2c(c1)cc1ccccc1[n+]2CCCCCC[n+]1c2ccccc2cc2ccccc21
InChIKey: HJNNIKKWXZBTDJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1ccc(-c2ccccc2)cc1)Cc1ccc(-c2ccccc2)cc1.[Br-].[Br-]
InChIKey: ACHIJGBTXQERKM-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.78, ALogP 8.43, HBA 0, HBD 0, PSA 0, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c[n+](CCCCCC[n+]1cc3ccccc3c3ccccc31)c1ccccc21
InChIKey: GENORUDGXFJMHT-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc1c2ccc[n+]1CCCCCC[n+]1cccc2c3ccccc3ccc21
InChIKey: QEJLYOXACMXFBS-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c[n+](Cc1ccc(C[n+]3cc4ccccc4c4ccccc43)cc1)c1ccccc21
InChIKey: JNTRESZWZUEBDP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.6, ALogP 6.97, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): C[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: ONQKWJRMNBAMQN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): CCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: AJFRBSNUDFHDTQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 222.31, ALogP 3.69, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): CC(C)[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: HRNZEXRWOYPXRR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 222.31, ALogP 3.86, HBA 0, HBD 0, PSA 3.88, QED 0.43
Compound (SMILES): CCCCCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: XKAYRVXAYVOERL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 264.39, ALogP 4.86, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): [Br-].c1ccc(C[n+]2cc3ccccc3c3ccccc32)cc1
InChIKey: RBNLSIUZCHLCLG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(CC[n+]2cc3ccccc3c3ccccc32)cc1
InChIKey: QDRIDOYDSLXOIK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 284.38, ALogP 4.52, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: AUZKQJMCIQQPRT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): O=C(O)C[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: LZLREQGTYDUQKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 238.27, ALogP 2.37, HBA 1, HBD 1, PSA 41.18, QED 0.55
Compound (SMILES): CC(=O)OCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: FGXYQSIBQWMTQI-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible competitive inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 266.32, ALogP 2.84, HBA 2, HBD 0, PSA 30.18, QED 0.41
Compound (SMILES): C[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: HAZNRILVUQCBNR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: BLBWFNUOWVLDGA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(CC[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: TVRXPWPZFHQCFP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 284.38, ALogP 4.52, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: GNJPVTDVZKESCC-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): CC(=O)OCC[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: VESRRXOTXVMGGM-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible competitive inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 266.32, ALogP 2.84, HBA 2, HBD 0, PSA 30.18, QED 0.41
Compound (SMILES): C[n+]1cccc2ccc3ccccc3c21.[I-]
InChIKey: FVZIRMJVMSWUPB-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): C[n+]1c2ccccc2cc2ccccc21.[I-]
InChIKey: BJHOZJGCQBGXHT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1c2ccccc2cc2ccccc21.[Br-]
InChIKey: FCVNHSMHFKWIMO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): CC(=O)OCC[n+]1c2ccccc2cc2ccccc21.[Br-]
InChIKey: QRNVEBUVJKSDDW-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible competitive inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 266.32, ALogP 2.84, HBA 2, HBD 0, PSA 30.18, QED 0.41
Compound (SMILES): CC(=O)OCC[n+]1ccccc1.[Br-]
InChIKey: XEEGDFSSWVXHER-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible competitive inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 166.2, ALogP 0.54, HBA 2, HBD 0, PSA 30.18, QED 0.48
Compound (SMILES): O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
InChIKey: FAOMZVDZARKPFJ-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 in presence of NAD+ by LC-MS/MS analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 366.12, ALogP 3.17, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Oc1cc(O)n2nccc2n1
InChIKey: SLHCRNWCKCTZMF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 151.12, ALogP 0.14, HBA 5, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cnn2c(O)cc(O)nc12
InChIKey: ICBOCQJKAICAQM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 196.12, ALogP 0.05, HBA 7, HBD 2, PSA 113.79, QED 0.49
Compound (SMILES): Oc1cc(O)n2ncc(Br)c2n1
InChIKey: YEKFCEYLMULEEQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 230.02, ALogP 0.9, HBA 5, HBD 2, PSA 70.65, QED 0.7
Compound (SMILES): Oc1cc(O)n2ncc(Cl)c2n1
InChIKey: LVQRZMUWAKGLRI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 185.57, ALogP 0.79, HBA 5, HBD 2, PSA 70.65, QED 0.64
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccccc3)c2n1
InChIKey: UMOILRYDPQMJET-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 227.22, ALogP 1.81, HBA 5, HBD 2, PSA 70.65, QED 0.66
Compound (SMILES): Oc1cc(O)n2ncc(-c3cccnc3)c2n1
InChIKey: GSWVYYXDNVSEAU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 228.21, ALogP 1.2, HBA 6, HBD 2, PSA 83.54, QED 0.65
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccc(Br)cc3)c2n1
InChIKey: NGESRZOVHZOPDY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 306.12, ALogP 2.57, HBA 5, HBD 2, PSA 70.65, QED 0.72
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: LTWAQUUFQHRERA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 2, PSA 70.65, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(-c2cnn3c(O)cc(O)nc23)cc1
InChIKey: GTXMRYGWIYZRJN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 284.28, ALogP 1.77, HBA 6, HBD 3, PSA 99.75, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnn3c(O)cc(O)nc23)cc1
InChIKey: IWGALOIXURQHMH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 241.25, ALogP 2.12, HBA 5, HBD 2, PSA 70.65, QED 0.68
Compound (SMILES): Cc1cccc(-c2cnn3c(O)cc(O)nc23)c1
InChIKey: PXLCSUBOMYONPR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 241.25, ALogP 2.12, HBA 5, HBD 2, PSA 70.65, QED 0.68
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccc4c(c3)OCO4)c2n1
InChIKey: AJTXUJJPXKYNBN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 271.23, ALogP 1.54, HBA 7, HBD 2, PSA 89.11, QED 0.7
Compound (SMILES): Oc1cc(O)n2ncc(-c3cccc4ccccc34)c2n1
InChIKey: ROYOHVTXBIPYES-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.28, ALogP 2.96, HBA 5, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PJAGGJPKGNYFJH-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.4, ALogP 3.29, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): [I-].[I-].c1ccc2c(c1)cc1ccccc1[n+]2CCCCCC[n+]1c2ccccc2cc2ccccc21
InChIKey: HJNNIKKWXZBTDJ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1ccc(-c2ccccc2)cc1)Cc1ccc(-c2ccccc2)cc1.[Br-].[Br-]
InChIKey: ACHIJGBTXQERKM-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.78, ALogP 8.43, HBA 0, HBD 0, PSA 0, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c[n+](CCCCCC[n+]1cc3ccccc3c3ccccc31)c1ccccc21
InChIKey: GENORUDGXFJMHT-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc1c2ccc[n+]1CCCCCC[n+]1cccc2c3ccccc3ccc21
InChIKey: QEJLYOXACMXFBS-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c[n+](Cc1ccc(C[n+]3cc4ccccc4c4ccccc43)cc1)c1ccccc21
InChIKey: JNTRESZWZUEBDP-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.6, ALogP 6.97, HBA 0, HBD 0, PSA 7.76, QED 0.2