lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: OQWXAWNHXDPWGS-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.24, ALogP 4.16, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ncccc1Oc1ncc(C#N)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LJXSBDUQEOKBGQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.29, ALogP 4.56, HBA 6, HBD 1, PSA 104.97, QED 0.63
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1ccnn1
InChIKey: QWPDZERXIKYKHY-HOTMZDKISA-N
Target: Killer cell lectin-like receptor subfamily B member 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27471
Assay: Binding affinity to fluorescein-labeled rat NKR-P1A after 2 hrs by fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 273.25, ALogP -2.18, HBA 9, HBD 3, PSA 126.93, QED 0.53
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3cccc[n+]3[O-])cc2C2=CCCCC2)n1
InChIKey: AEIANINERTXEPM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.43, ALogP 3.79, HBA 4, HBD 2, PSA 108.51, QED 0.53
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccccn3)cc2C2=CCCCC2)n1
InChIKey: JOHXOLANHJJVHA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.43, ALogP 4.55, HBA 4, HBD 2, PSA 94.46, QED 0.71
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccc(N)nc3)cc2C2=CCCCC2)n1
InChIKey: WIJZTEXAANZDIG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 384.44, ALogP 4.14, HBA 5, HBD 3, PSA 120.48, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)cn1
InChIKey: YWBCSPXHHZSLKR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 427.51, ALogP 5.2, HBA 5, HBD 2, PSA 103.69, QED 0.58
Compound (SMILES): CCN(CC)C(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl
InChIKey: SKCDLEWCAHIQOK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 459.55, ALogP 4.43, HBA 7, HBD 1, PSA 106.31, QED 0.47
Compound (SMILES): COC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl
InChIKey: YHQRPAPPKDWJNQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.46, ALogP 3.74, HBA 8, HBD 1, PSA 112.3, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl
InChIKey: DVKWQUGLRANMBN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.51, ALogP 2.93, HBA 8, HBD 1, PSA 120.14, QED 0.52
Compound (SMILES): Cl.Nc1ncc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cc1-c1nc2ccccc2o1
InChIKey: HPJICSGSMNNPCL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.46, ALogP 2.49, HBA 8, HBD 2, PSA 123.3, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(C(F)(F)F)cc1)C1=C(Cl)SC(Cl)C1
InChIKey: CLJQMGRQVHTYJL-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.22, ALogP 4.56, HBA 3, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1c(Cl)sc(Cl)c1Cl
InChIKey: KQBXHFJXEKCENE-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 377.1, ALogP 5.16, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: PKAHLRVRIDTYNC-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.67, ALogP 6.53, HBA 4, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): O=S(=O)(c1cc(Cl)sc1Cl)N(SC(Cl)(Cl)Cl)c1ccccc1
InChIKey: HDXMFWFQILLHAE-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 457.64, ALogP 6.23, HBA 4, HBD 0, PSA 37.38, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1SC(Cl)(Cl)Cl)c1cc(Cl)sc1Cl
InChIKey: DOLNHLRWGHDZHZ-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 492.08, ALogP 6.93, HBA 4, HBD 1, PSA 46.17, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)cc1
InChIKey: XIZZKVZLFMDEDB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.57, ALogP 4.41, HBA 5, HBD 2, PSA 118.95, QED 0.55
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccc(N)cc3)cc2C2=CCCCC2)n1
InChIKey: ZCCALERJOKOJPU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.46, ALogP 4.74, HBA 4, HBD 3, PSA 107.59, QED 0.57
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccccc3)cc2C2=CCCCC2)n1
InChIKey: AWFIHKUWCIHUJW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 368.44, ALogP 5.16, HBA 3, HBD 2, PSA 81.57, QED 0.67
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCCCC2)n1
InChIKey: IEKVOWVKSFUDRX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.44, ALogP 3.01, HBA 5, HBD 3, PSA 127.74, QED 0.68
Compound (SMILES): O=C(O)CN1C(=O)C(Sc2ccc(Cl)cc2)CCc2ccccc21
InChIKey: HCEJWCRNRFAUCM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from His-tagged PDK1 by HTRF assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 361.85, ALogP 3.86, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): COc1ccc(SC2CCc3ccccc3N(CC(=O)O)C2=O)cc1
InChIKey: DKNGJBYTIKXWCZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from His-tagged PDK1 by HTRF assay
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 357.43, ALogP 3.22, HBA 4, HBD 1, PSA 66.84, QED 0.89
Compound (SMILES): O=C(O)CN1C(=O)C(Sc2ccc(Cl)cc2Cl)CCc2ccccc21
InChIKey: VARSFQQFESBNFC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from His-tagged PDK1 by HTRF assay
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 396.3, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(/C=C/c3ccc(-c4ccc([125I])cc4)s3)n1[B-]2(F)F
InChIKey: QMTBMZPGJSRNCT-RAMXQMIISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 530.19
Compound (SMILES): Cc1cccc(C)c1N(C(=O)CCl)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: YAOMKDYFOIFQHC-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 412.75, ALogP 4.63, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1ccc(N(C(=O)CCl)S(=O)(=O)c2c(Cl)sc(Cl)c2Cl)cc1
InChIKey: QUIGYAWKDRZEFL-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.17, ALogP 4.98, HBA 4, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): O=C(CBr)N(c1ccc(Cl)cc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: KPXMJEJTYNUFHJ-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.59, ALogP 4.83, HBA 4, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): CC1(C)CC=C(c2cc(C3CC(=O)NC(=O)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: GEVLRJXWJLBPCZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.5, ALogP 3.65, HBA 5, HBD 3, PSA 127.74, QED 0.64
Compound (SMILES): CN1C(=O)CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1=O
InChIKey: ZJESLKXOBQREAT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.47, ALogP 3.35, HBA 5, HBD 2, PSA 118.95, QED 0.74
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)n1
InChIKey: ZQYZMMAMCNNEQG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 390.45, ALogP 2.89, HBA 4, HBD 4, PSA 122.7, QED 0.64
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CN(C)C1=O
InChIKey: KTIDYOCMXQLLFW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.5, ALogP 3.57, HBA 4, HBD 2, PSA 105.12, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)C(Sc2c(Cl)cccc2Cl)CCc2ccccc21
InChIKey: HLIMFNHZETYUFE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from His-tagged PDK1 by HTRF assay
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.3, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: FZBMNEOULVQIIN-HHEMGQLZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from His-tagged PDK1 by HTRF assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1735.9
Compound (SMILES): O=C(NO)N1CCN(C(=S)N/N=C/c2ccccc2O)CC1
InChIKey: ZBKIYTGKRUNTRB-NTEUORMPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 33670 nM (pChEMBL 4.46999979019165)
Descriptors: MW 323.38, ALogP 0.32, HBA 5, HBD 4, PSA 100.43, QED 0.27
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccccc3)CC2)o1
InChIKey: HIDXHPAUDVZZCN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 404.56, ALogP 4.21, HBA 5, HBD 1, PSA 44.54, QED 0.54
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3cccc(F)c3)CC2)o1
InChIKey: IVTNXJKVUMLIRC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.55, ALogP 4.35, HBA 5, HBD 1, PSA 44.54, QED 0.52
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(F)cc3)CC2)o1
InChIKey: WJJAYXPPVOEZSD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.55, ALogP 4.35, HBA 5, HBD 1, PSA 44.54, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NCCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)n1
InChIKey: XAKSMNLUDFMOHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.97, ALogP 3.5, HBA 8, HBD 3, PSA 160.09, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: DMQVPFOEMJYGEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.53, ALogP 4.83, HBA 6, HBD 1, PSA 74.07, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br
InChIKey: UFZKXRFAXDLHOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.42, ALogP 5.6, HBA 6, HBD 1, PSA 74.07, QED 0.48
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=O
InChIKey: PLLXRIKKPQALQF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.56, ALogP 4.21, HBA 4, HBD 2, PSA 105.12, QED 0.73
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCCC3)c2)CN(C)C1=O
InChIKey: MHYHMWPNTWEFCB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 432.53, ALogP 3.96, HBA 4, HBD 2, PSA 105.12, QED 0.76
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)n1
InChIKey: RTFRCHRKGODPBC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 426.5, ALogP 2.01, HBA 5, HBD 4, PSA 139.77, QED 0.59
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O
InChIKey: UBCZMKNXPWCKQP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 454.56, ALogP 2.7, HBA 5, HBD 2, PSA 122.19, QED 0.74
Compound (SMILES): O=C(NO)N1CCN(C(=S)N/N=C/c2ccc(Cl)cc2)CC1
InChIKey: DNDQTUOXUXAVQL-OQLLNIDSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 43160 nM (pChEMBL 4.369999885559082)
Descriptors: MW 341.82, ALogP 1.26, HBA 4, HBD 3, PSA 80.2, QED 0.33
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccccc3Cl)CC2)o1
InChIKey: LOIUWZNVKNGYKO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 439, ALogP 4.86, HBA 5, HBD 1, PSA 44.54, QED 0.48
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: WCNBFWWJRUYDFG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 439, ALogP 4.86, HBA 5, HBD 1, PSA 44.54, QED 0.48
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(Cl)cc3)CC2)o1
InChIKey: XUWUAOXMYAHJHF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439, ALogP 4.86, HBA 5, HBD 1, PSA 44.54, QED 0.48
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccccc3C)CC2)o1
InChIKey: RPOSFRWJZDHBGE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.59, ALogP 4.51, HBA 5, HBD 1, PSA 44.54, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccccc3)CC2)ncc1Br
InChIKey: RJOOKMMKGISVIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.39, ALogP 5.6, HBA 6, HBD 1, PSA 74.07, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccccc3)C2)ncc1Br
InChIKey: GEDMPRKAYRJRKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 464.37, ALogP 5.21, HBA 6, HBD 1, PSA 74.07, QED 0.56
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)ncc1Br
InChIKey: VNXLEXMHJHNNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 526.87, ALogP 6.25, HBA 6, HBD 1, PSA 74.07, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)ncc1Br
InChIKey: IUFDRXISCFFTSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.87, ALogP 6.25, HBA 6, HBD 1, PSA 74.07, QED 0.41
Compound (SMILES): CC1(C)CC=C(c2cc(C3CNC(=NC#N)NC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: NHJHHPBWTWRHSF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.53, ALogP 3.24, HBA 5, HBD 4, PSA 141.78, QED 0.54
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=NS(C)(=O)=O
InChIKey: WNXZWPZAKWARGG-GDWJVWIDSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 523.66, ALogP 3.4, HBA 5, HBD 2, PSA 134.55, QED 0.61
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1
InChIKey: HIJMSZGHKQPPJS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 421.53, ALogP 5.71, HBA 5, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)ncc1Br
InChIKey: NVZCDOLEPUQGGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 517.43, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)ncc1Br
InChIKey: SVFUFLWHAVXRLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 517.43, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)ncc1Br
InChIKey: QLLSKLPCLTYSAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 517.43, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIKey: LPBHCIIMBZNWQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 491.62, ALogP 4.24, HBA 8, HBD 1, PSA 108.21, QED 0.52
Compound (SMILES): Cc1ccc(CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1
InChIKey: OYUZJLJUXFKKKC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.48, ALogP 4.74, HBA 6, HBD 1, PSA 86.49, QED 0.68
Compound (SMILES): N#Cc1c(N)nc(SCc2ccc(Cl)c(Cl)c2)c(C#N)c1-c1ccsc1
InChIKey: WVNIWPJQIRDAOS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 417.35, ALogP 5.73, HBA 6, HBD 1, PSA 86.49, QED 0.55
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccsc1
InChIKey: ARMHOYQEFMZUND-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.47, ALogP 4.11, HBA 7, HBD 1, PSA 103.56, QED 0.53
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccsc1
InChIKey: IGWMATWUOJUJRZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.91, ALogP 4.76, HBA 7, HBD 1, PSA 103.56, QED 0.48
Compound (SMILES): COc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1
InChIKey: TZBYWAOIGVRBLI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.49, ALogP 4.12, HBA 8, HBD 1, PSA 112.79, QED 0.48
Compound (SMILES): CO[C@H]1Cc2sc(C#N)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: KTFYMWPZLZTPOV-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 354.48, ALogP 3.66, HBA 5, HBD 0, PSA 45.49, QED 0.84
Compound (SMILES): CO[C@H]1Cc2sc(C(=O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: VTJNWFYEYUNIJC-XMMPIXPASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 433.57, ALogP 5.02, HBA 5, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): CO[C@H]1Cc2sc(Cc3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GNCXDMQNSJBOLZ-RUZDIDTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 419.59, ALogP 5.38, HBA 4, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): CCC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: PTAFOFYTSGQVHJ-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 321.46, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(C(=O)NCc1ccccc1)c1cccc(C(OC(=O)NCc2ccccc2)c2ccccc2)c1
InChIKey: SGHPXTZZZLZTBX-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase using sodium linoleate as substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 478.59, ALogP 6.12, HBA 3, HBD 2, PSA 67.43, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1
InChIKey: SHHUZHMAFAJBDG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.49, ALogP 4.42, HBA 7, HBD 1, PSA 103.56, QED 0.51
Compound (SMILES): N#Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1
InChIKey: CJQAMWZTESTPPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 401.48, ALogP 3.98, HBA 8, HBD 1, PSA 127.35, QED 0.51
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccc(C(F)(F)F)cc2)c(C#N)c1-c1ccsc1
InChIKey: YXBJKHIRVZKATP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 444.46, ALogP 5.13, HBA 7, HBD 1, PSA 103.56, QED 0.43
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2cccc(Cl)c2)c(C#N)c1-c1ccsc1
InChIKey: VZASEQJBLVTSNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.91, ALogP 4.76, HBA 7, HBD 1, PSA 103.56, QED 0.48
Compound (SMILES): N#Cc1c(SCc2ccc(F)cc2)nc2c(c1-c1cccs1)CCCC2
InChIKey: FJAGVGBQBVTRAB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 380.51, ALogP 5.99, HBA 4, HBD 0, PSA 36.68, QED 0.52
Compound (SMILES): CCOC(=O)C[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: UGHBJNQFYIFUDZ-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.47, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O[C@H]1OC2(CCN(CCc3ccccc3)CC2)c2ccccc21
InChIKey: MQQXZAJNGSZTJA-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 309.41, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): N#C[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: KQVOKKPXXIWBKQ-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 318.42, ALogP 3.64, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCN(CCCCc3ccccc3)CC2)O1
InChIKey: CYEHCEOAFMAABP-HSZRJFAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 365.52, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: CVEOFOQULTXCSE-NVNXTCNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): N#Cc1c(SCc2ccccc2)nc2c(c1-c1cccs1)CCCC2
InChIKey: CKRPTIHHOUSNTN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.52, ALogP 5.85, HBA 4, HBD 0, PSA 36.68, QED 0.55
Compound (SMILES): OCC[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GUMKVHJWYPTYLU-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 337.46, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): OCC[C@@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GUMKVHJWYPTYLU-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 337.46, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): OCC[C@H]1Cc2ccccc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: FRJOSMBCEYLCCL-FQEVSTJZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 343.51, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): OCC[C@@H]1Cc2ccccc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: FRJOSMBCEYLCCL-HXUWFJFHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 343.51, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CC[C@@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: CRMUZTJTSYBYHD-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 321.46, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(C)(C)S[C@H]1OC(=O)C[C@@H]1NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: NNERGVKRVXDURE-NVDQFQLTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 after 10 to 15 min
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 717.17, ALogP 6.45, HBA 8, HBD 2, PSA 126.4, QED 0.26
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)O[C@@H]1OCc1ccccc1
InChIKey: HIEMOGIUNPPUDP-AXJWHKOCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 after 10 to 15 min
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 735.12, ALogP 6.13, HBA 8, HBD 2, PSA 135.63, QED 0.19
Compound (SMILES): O[C@H]1Cc2ccccc2C2(CCN(CCc3ccccc3)CC2)O1
InChIKey: CFDKJDRKXPOFGU-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 323.44, ALogP 3.11, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: BFYFCBBJFMGJDA-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 379.5, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCN(C)CC2)O1
InChIKey: BMBFJAYAIYTGJO-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 247.34, ALogP 2.15, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CO[C@H]1CCc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: PZBWVHASUBFKTB-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 337.46, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@@]2(CCCN(Cc3ccccc3)C2)O1
InChIKey: FGGLRQCCNIMLPM-SFTDATJTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@@]2(CCCN(CCc3ccccc3)C2)O1
InChIKey: MPYFPWRZHBPIGT-VXKWHMMOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.46, ALogP 3.77, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCN1CCC[C@@]2(C1)O[C@H](OC)Cc1ccccc12
InChIKey: RAQDULZLQRNSQF-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 289.42, ALogP 3.32, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CO[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2cnn(-c3ccccc3)c21
InChIKey: FCNXGYVVSPWIJU-JOCHJYFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 375.47, ALogP 4.04, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: HYVLLMHHSJIFSU-HSZRJFAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 389.5, ALogP 3.91, HBA 5, HBD 0, PSA 39.52, QED 0.68
Compound (SMILES): CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(CC(C)C)CC2)O1
InChIKey: UZYLFJRNQUYFQY-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 355.48, ALogP 3.36, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): CCCN1CCC2(CC1)O[C@@H](OC)Cc1c2cnn1-c1ccccc1
InChIKey: CQOWRZAMLIMIMA-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.46, ALogP 3.12, HBA 5, HBD 0, PSA 39.52, QED 0.86
Compound (SMILES): CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(C(C)C)CC2)O1
InChIKey: QHMIVZGEIZAGED-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 341.46, ALogP 3.12, HBA 5, HBD 0, PSA 39.52, QED 0.86
Compound (SMILES): c1ccc(-n2ncc3c2CCOC32CCN(CC3CCCCC3)CC2)cc1
InChIKey: NWMXSPBPJJFCHG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.52, ALogP 4.32, HBA 4, HBD 0, PSA 30.29, QED 0.81
Compound (SMILES): CO[C@H]1Cc2c(cnn2C)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: QHMYMCFFVCWDKG-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 327.43, ALogP 2.46, HBA 5, HBD 0, PSA 39.52, QED 0.87
Compound (SMILES): CCCN1CCC2(CC1)O[C@@H](OC)Cc1c2cnn1C
InChIKey: WQUDSPYPORBDRM-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 279.38, ALogP 1.67, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): CC(C)=CCN1CCC2(CC1)OCCc1c2cnn1C
InChIKey: KAIUMIMIJDVSQK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 275.4, ALogP 2.25, HBA 4, HBD 0, PSA 30.29, QED 0.78
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)c(OC)c2)cc(OC)c1
InChIKey: PTVAOGIYBMTHSN-WAYWQWQTSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc signaling pathway in human HeLa cells assessed as inhibition of PMA induced luciferase treated 30 mins before induction
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccccc1-c1nc2cc(Cl)ccc2c(=O)o1
InChIKey: PKKDUVVKHDAFOC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase after 30 mins by ELISA
Measurement: IC50 = 612.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 287.7, ALogP 3.52, HBA 4, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): COC(OC)c1cc2c(s1)C[C@H](OC)OC21CCN(Cc2ccccc2)CC1
InChIKey: OLIQTEGQVZIHIR-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 403.54, ALogP 4.08, HBA 6, HBD 0, PSA 40.16, QED 0.68
Compound (SMILES): CO[C@H]1Cc2sc([C@H](O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: UMYWBSZKHRPVCV-JWQCQUIFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 435.59, ALogP 4.87, HBA 5, HBD 1, PSA 41.93, QED 0.62
Compound (SMILES): CC(=O)C[C@@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: IRJBGBHTINPQGQ-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 355.5, ALogP 4.16, HBA 4, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CCOC(=O)C[C@@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: BVOZTBCOMSOLRD-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 385.53, ALogP 4.13, HBA 5, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): OC[C@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: ISCXUVUNFBSOLS-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 329.47, ALogP 3.17, HBA 4, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2cc(Cl)ccc12
InChIKey: PIWZORMCGSCBSX-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of nuclease activity of APE1 in human glioblastoma cells assessed as reduction in AP site DNA cleavage
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.67, ALogP 3.65, HBA 3, HBD 0, PSA 43.1, QED 0.68