lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1
InChIKey: ZFNSGULSFPGNHT-ZDLGFXPLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 317.41, ALogP 4.85, HBA 5, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1nccs1
InChIKey: YLMYUSODMOYQSL-NVMNQCDNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 318.4, ALogP 4.24, HBA 6, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccccc1
InChIKey: ZUEUWXSOMQQKIU-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 311.38, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccccn1
InChIKey: CXJVEJWTPBZESY-JAIQZWGSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 41690 nM (pChEMBL 4.380000114440918)
Descriptors: MW 312.37, ALogP 4.18, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3cccnc3)n2)cc1
InChIKey: LIOAIXMNMXPOHI-NVMNQCDNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 482.16 nM (pChEMBL 6.320000171661377)
Descriptors: MW 298.35, ALogP 3.79, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1cccnc1
InChIKey: RTPCHTMOKOLZBA-JAIQZWGSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 312.37, ALogP 4.18, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1
InChIKey: OSVHSSVZAFUKTJ-NVMNQCDNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 112.36 nM (pChEMBL 6.949999809265137)
Descriptors: MW 298.35, ALogP 3.79, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccncc1
InChIKey: WXAJRSZRSUCILI-JAIQZWGSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 312.37, ALogP 4.18, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3cccc4ccccc34)n2)cc1
InChIKey: HEOLULZKLUDOPG-UUYOSTAYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.42, ALogP 5.55, HBA 4, HBD 1, PSA 37.28, QED 0.39
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)cc1
InChIKey: QEQVBTXXMRGDSL-FBHDLOMBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 577.99 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.4, ALogP 4.88, HBA 4, HBD 2, PSA 53.07, QED 0.41
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3ccc4c(c3)OCO4)n2)cc1
InChIKey: LNKGDXOIABUOMT-UWVJOHFNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 341.37, ALogP 4.12, HBA 6, HBD 1, PSA 55.74, QED 0.57
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3ccco3)n2)c(F)c1
InChIKey: IEGBJHLWSYMLHS-IDUWFGFVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 216.58 nM (pChEMBL 6.659999847412109)
Descriptors: MW 305.31, ALogP 4.13, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccco1
InChIKey: ZCGHDUAOSQHIEE-OCKHKDLRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 40.08 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.34, ALogP 4.52, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3cccs3)n2)c(F)c1
InChIKey: KLOSEWAICCJVSG-IDUWFGFVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 16.58 nM (pChEMBL 7.78000020980835)
Descriptors: MW 321.38, ALogP 4.6, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1cccs1
InChIKey: KVQJSAJPBLLLAA-OCKHKDLRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.4, ALogP 4.99, HBA 5, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1nccs1
InChIKey: PLCYAYUIYVTMTG-UWVJOHFNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 12.96 nM (pChEMBL 7.889999866485596)
Descriptors: MW 336.39, ALogP 4.38, HBA 6, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccccc1
InChIKey: YRYLGSZDUXTOJM-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 90.26 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.38, ALogP 4.92, HBA 4, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccccn1
InChIKey: YBIYZJPXOBGHPN-FBHDLOMBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.36, ALogP 4.32, HBA 5, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3cccnc3)n2)c(F)c1
InChIKey: BUVQFKIFNDUNJD-UWVJOHFNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 198.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.34, ALogP 3.93, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1cccnc1
InChIKey: YHBUCBHGAIJQFQ-FBHDLOMBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 330.36, ALogP 4.32, HBA 5, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3ccncc3)n2)c(F)c1
InChIKey: OKISUNMXUUNHSU-UWVJOHFNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 548.85 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.34, ALogP 3.93, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccncc1
InChIKey: CKNLZDKXQKBLJR-FBHDLOMBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 16.68 nM (pChEMBL 7.78000020980835)
Descriptors: MW 330.36, ALogP 4.32, HBA 5, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3cccc4ccccc34)n2)c(F)c1
InChIKey: WLCRQYVJJFOUCS-KSEXSDGBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 137.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 365.41, ALogP 5.69, HBA 4, HBD 1, PSA 37.28, QED 0.37
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)c(F)c1
InChIKey: WBPPYDHHLBAYPQ-AFPJDJCSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 529.48 nM (pChEMBL 6.28000020980835)
Descriptors: MW 354.39, ALogP 5.02, HBA 4, HBD 2, PSA 53.07, QED 0.4
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3ccc4c(c3)OCO4)n2)c(F)c1
InChIKey: FVFCKWUMQHQGJM-SCDVKCJHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 359.36, ALogP 4.26, HBA 6, HBD 1, PSA 55.74, QED 0.56
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1cc2ccccc2oc1=O
InChIKey: LUSADHRVUFYJHL-MYKKPKGFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.41, ALogP 5.03, HBA 6, HBD 1, PSA 67.49, QED 0.3
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CSCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AJNPCTJCSHHACY-ZTQKKLPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 40580 nM (pChEMBL 4.389999866485596)
Descriptors: MW 677.99, ALogP 8.31, HBA 7, HBD 1, PSA 95.69, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O
InChIKey: UNKNXDWBSNQELQ-LEOXJPRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cell membrane assessed as inhibition of forskolin-induced cAMP accumulation by by liquid scintillation counting
Measurement: EC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 511.62, ALogP 0.4, HBA 6, HBD 4, PSA 159.06, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: XIEQJBFSORDBIQ-VSDWSMLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HEK293 cell membrane assessed as inhibition of forskolin-induced cAMP accumulation by by liquid scintillation counting
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 4, PSA 159.06, QED 0.4
Compound (SMILES): c1ccc(Cn2cc(CCCOc3ccccc3)nn2)cc1
InChIKey: QEMIBFSROWXPLM-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88420
Assay: Inhibition of rat NaV1.6-mediated current expressed in human HEK293 cells by patch clamp assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 3.34, HBA 4, HBD 0, PSA 39.94, QED 0.63
Compound (SMILES): c1ccc(CCn2cc(CCCOc3ccccc3)nn2)cc1
InChIKey: ADSZDWDUVRGAIO-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88420
Assay: Inhibition of rat NaV1.6-mediated current expressed in human HEK293 cells by patch clamp assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 307.4, ALogP 3.53, HBA 4, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): O=C(Cn1cc(CCCOc2ccccc2)nn1)c1ccccc1
InChIKey: BPNZNULGOGDUTE-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88420
Assay: Inhibition of rat NaV1.6-mediated current expressed in human HEK293 cells by patch clamp assay
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 321.38, ALogP 3.17, HBA 5, HBD 0, PSA 57.01, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NYPGWOUCPPWWJR-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.48, ALogP 3.77, HBA 5, HBD 4, PSA 94.48, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AEMIQXVCZRZSRZ-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 417.51, ALogP 4.16, HBA 5, HBD 4, PSA 94.48, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GIWDJAVTRUSUSC-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.59, ALogP 5.33, HBA 5, HBD 4, PSA 94.48, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LSWZCBBLZDXUAT-UXBLZVDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.93, ALogP 4.42, HBA 5, HBD 4, PSA 94.48, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ZWOYDSCDPFSNLK-YRNVUSSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.95, ALogP 4.81, HBA 5, HBD 4, PSA 94.48, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: PBISLIYZMJMPKF-GXDHUFHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.04, ALogP 5.98, HBA 5, HBD 4, PSA 94.48, QED 0.16
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1
InChIKey: AHCYOTLTLQTPSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 305.32, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCCOc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: SMMKODUYHLVHQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 275.39, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ncc(F)cc2F)cc1
InChIKey: IDKVSCBIVZZEJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.31, ALogP 3.79, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CCCCOc1ccc(C(=O)NC2CCC2)cc1
InChIKey: ITUOIRDFIVPZPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 247.34, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cn1
InChIKey: BHDNTINCPPVEMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 306.31, ALogP 3.79, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CCCCOc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: XVECKZZSHJJIDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.38, ALogP 3.32, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(F)cn2)cn1
InChIKey: DWMIPORINNLQNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 289.31, ALogP 3.05, HBA 4, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): CCCCCOc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: ADGOLTAGOXVCEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 290.41, ALogP 3.71, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CCC(C)COc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: LXLCSAFCCJGNMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 290.41, ALogP 3.57, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CC(C)CCOc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: ZQJWWAROOKJVRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 290.41, ALogP 3.57, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(OCC2CCCC2)nc1
InChIKey: VXZFRUMZLBVXPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 302.42, ALogP 3.71, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(OCc2ccccc2)nc1
InChIKey: BTJKQFWPPMUJHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 310.4, ALogP 3.72, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: DLUYPIYHJLOFOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 328.39, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(OCc2ccc(F)cc2)nc1
InChIKey: CFEUPGMLFNMWMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.39, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(NC1CCOCC1)c1ccc(OCc2ccccc2)nc1
InChIKey: ZHXYPSRUVHKOQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.37, ALogP 2.57, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C(NC1CCOCC1)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: WJOGWSTYOCRSGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 330.36, ALogP 2.71, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C(NC1CCC1)c1ccc(OCc2ccccc2)nc1
InChIKey: CHXAFQZOXGCYPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 282.34, ALogP 2.94, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(NC1CCC1)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: WFYOCRVYGAJSGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.33, ALogP 3.08, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: ZDPHRSGETFLJQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 302.35, ALogP 3.33, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): C[C@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C1CCCCC1
InChIKey: CTQRPHPMMNDRFL-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.44, ALogP 4.5, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C1CCCCC1
InChIKey: CTQRPHPMMNDRFL-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.44, ALogP 4.5, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): O=C(N[C@@H](C1CC1)C(F)(F)F)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: ZSCSDBPLJVIOSK-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.33, ALogP 3.87, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C(C)(C)C
InChIKey: VOYBJCDMLJODRK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.4, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)cc1)C(C)(C)C
InChIKey: OFVGJIXFUGLCKX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.42, ALogP 4.57, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1F
InChIKey: CPZGYCQRKVAJBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(F)c1
InChIKey: IOXCDNUKVBQRKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6218 nM (pChEMBL 5.210000038146973)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)cc1
InChIKey: NPAUEGMLUVJJFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: OKMBPDCVLICEHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)cc1C
InChIKey: GCZMATZWHYCJTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase activity using poly (rA)/oligo (dT)15 homopolymer template after 1 hr by ELISA
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 501.99, ALogP 4.18, HBA 5, HBD 3, PSA 127.59, QED 0.45
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(C#N)c1
InChIKey: SSUZBIFUDPSYGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase activity using poly (rA)/oligo (dT)15 homopolymer template after 1 hr by ELISA
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 533.39, ALogP 4.09, HBA 6, HBD 3, PSA 151.38, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: DDXPRTGQPKUVPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIKey: WANOJUXINQJWKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2273 nM (pChEMBL 5.639999866485596)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Cl)c1
InChIKey: CMRWHXYMZPXJTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2553 nM (pChEMBL 5.590000152587891)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: RUVSRIAGPJOKFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.37, ALogP 0.8, HBA 6, HBD 2, PSA 96.55, QED 0.83
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Br)c1
InChIKey: NPBHHSSAUGKQQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.24, ALogP 1.55, HBA 5, HBD 2, PSA 87.32, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(F)c1
InChIKey: ROOJZDCDUIGSPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3845 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.33, ALogP 1.07, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: RPNYSADTAYSTDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 346.36, ALogP 1.24, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Cl)c1
InChIKey: SBBKINLPXCJMBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.78, ALogP 1.58, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: UNDRYPNXYPXVPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.36, ALogP 0.94, HBA 6, HBD 2, PSA 96.55, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Br)c1
InChIKey: VYALMGYTNFNPPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.23, ALogP 1.69, HBA 5, HBD 2, PSA 87.32, QED 0.8
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: FQCKWXYGQSRKDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 8143 nM (pChEMBL 5.090000152587891)
Descriptors: MW 390.37, ALogP 0.71, HBA 7, HBD 2, PSA 113.62, QED 0.72
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: ZHUGIRWYGVFSFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4353 nM (pChEMBL 5.360000133514404)
Descriptors: MW 377.33, ALogP 0.83, HBA 7, HBD 2, PSA 130.46, QED 0.58
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2)nc(N2CCOCC2)cc1=O
InChIKey: UOVQMPIROGSARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 0.8, HBA 6, HBD 1, PSA 76.46, QED 0.9
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)cc2)nc(N2CCOCC2)cc1=O
InChIKey: TUOUFUKPGBXBAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 0.94, HBA 6, HBD 1, PSA 76.46, QED 0.89
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(F)c2)nc(N2CCOCC2)cc1=O
InChIKey: GJTBVVJONJTXEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 364.35, ALogP 1.08, HBA 6, HBD 1, PSA 76.46, QED 0.88
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Br)c2)nc(N2CCOCC2)cc1=O
InChIKey: LCPAGUVIHXELDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 425.26, ALogP 1.7, HBA 6, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)n2C)ccc1F
InChIKey: BOTZGFPBBZKZFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 0.95, HBA 7, HBD 1, PSA 85.69, QED 0.84
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nc(N2CCOCC2)cc1=O
InChIKey: GGNJJMKBSUZZTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.81, ALogP 1.59, HBA 6, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2ccc(C(=O)O)cc21
InChIKey: PAVGMVFHWIYGKG-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.93, ALogP 3.35, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(C#N)cc21
InChIKey: YNPXQSRWHGOMHV-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.94, ALogP 3.39, HBA 7, HBD 1, PSA 92.87, QED 0.52
Compound (SMILES): CC1(C)C=Cc2c(cc3c(c2O)C(=O)CC(c2ccc(O)cc2O)O3)O1
InChIKey: OBECBPJJXYKUJE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using as L-DOPA substrate after 2 mins by spectrophotometric analysis
Measurement: IC50 = 18610 nM (pChEMBL 4.730000019073486)
Descriptors: MW 354.36, ALogP 3.69, HBA 6, HBD 3, PSA 96.22, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\CCCc1cc(O)cc(O)c1
InChIKey: DWGFCVWXMWMPHS-HZJYTTRNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 288.43, ALogP 5.5, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): COCc1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1.Cl
InChIKey: RJWZOQXNKIWPEB-GMUIIQOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 465.99, ALogP 3.66, HBA 7, HBD 1, PSA 78.31, QED 0.49
Compound (SMILES): COc1cnc(-c2ccc(Cl)cc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: RUGNJDOOGDMCOZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 480.87, ALogP 4.25, HBA 6, HBD 1, PSA 86.23, QED 0.49
Compound (SMILES): COc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: YQIBYOQCHNPMPP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.43, ALogP 3.85, HBA 6, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): COc1cnc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: DASYNINSCRABIO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.43, ALogP 3.85, HBA 6, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1-c1cnc(OC(F)F)cn1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: SJCKKJUEVXMIOE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.41, ALogP 4.44, HBA 6, HBD 1, PSA 86.23, QED 0.43
Compound (SMILES): O=C(NCCc1ccccc1-c1cccnc1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: LZKLBAZPICSBPE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.42, ALogP 4.45, HBA 4, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: XSDFMPFYIVEUAO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.43, ALogP 4.15, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): O=C(NCCc1ccccc1-c1ccc(CO)nc1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: RIGAZWYFGSIWSB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.44, ALogP 3.94, HBA 5, HBD 2, PSA 84.34, QED 0.52
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: CYAJYYTXFRNRLB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 430.43, ALogP 3.9, HBA 5, HBD 1, PSA 77, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCOCC(F)(F)F)nc2)cn1
InChIKey: CBBHGGGYBJMVTI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 460.46, ALogP 3.78, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2cnc(OCCOCC(F)(F)F)c(C)c2)cn1
InChIKey: DZZDGFAFADZZQZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 474.48, ALogP 4.09, HBA 6, HBD 1, PSA 86.23, QED 0.45
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(C(=O)NCCCC(F)(F)F)nc2)cn1
InChIKey: QHVBHCXARAVYMC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.48, ALogP 3.89, HBA 5, HBD 2, PSA 96.87, QED 0.46
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(CNCCC(F)(F)F)nc2)cn1
InChIKey: VLDFXEZOZNXAOY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 443.47, ALogP 3.86, HBA 5, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): COc1ncc(-c2cccc(C)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: KMGNGWXHHXJMEM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.46, ALogP 4.16, HBA 6, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): COc1ncc(-c2cccc(F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: BVNSJFPYBJKGTL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 464.42, ALogP 3.99, HBA 6, HBD 1, PSA 86.23, QED 0.48
Compound (SMILES): COc1ncc(-c2cccc(Cl)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: MKVIWRSKGWYSJK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.87, ALogP 4.5, HBA 6, HBD 1, PSA 86.23, QED 0.48
Compound (SMILES): COc1ncc(-c2cccc(OC)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: NWLYBHCVXZLMIC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.46, ALogP 3.86, HBA 7, HBD 1, PSA 95.46, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(-c2cnc(OC)nc2)c1
InChIKey: XRYVLNSTGGEKSW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.46, ALogP 3.86, HBA 7, HBD 1, PSA 95.46, QED 0.47
Compound (SMILES): COc1ncc(-c2cccc(C#N)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: NMFZBEFJDXWDLZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 471.44, ALogP 3.72, HBA 7, HBD 1, PSA 110.02, QED 0.51
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1
InChIKey: JINDJRPDZUVMEM-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.378 nM (pChEMBL 9.420000076293945)
Descriptors: MW 584.6, ALogP 6.33, HBA 4, HBD 3, PSA 92.23, QED 0.21
Compound (SMILES): Cn1c(C(=O)N[C@H](C(N)=O)c2ccccc2)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: HFQHREPTBMBXIA-NDEPHWFRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.345 nM (pChEMBL 9.460000038146973)
Descriptors: MW 570.57, ALogP 6.07, HBA 4, HBD 3, PSA 106.22, QED 0.22
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)CO)cc3)ccc2c1)c1ccccc1
InChIKey: XXRHCPAKWIJOEQ-KDXMTYKHSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 694.81, ALogP 7.69, HBA 5, HBD 3, PSA 111.63, QED 0.13