lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): c1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: NMZPCHXMOCLPDB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.38, ALogP 3.03, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): CNc1ncc(C#Cc2ccccc2)cn1
InChIKey: QYULUNXYZOOROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at mGlu3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 1.92, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1cccc(C#Cc2ncccn2)c1
InChIKey: GHGMWMJKRGZKMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonist activity at mGlu8 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 transfected in HEK293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 500 nM after 72 hrs by CCK8 assay (Rvb = 504.65 +/- 44.94 nM)
Measurement: IC50 = 25.27 nM (pChEMBL 7.599999904632568)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]
InChIKey: MHXYWXHKLBMJKL-QBYKQQEBSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Torpedo californica
UniProt: P02710
Assay: Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes in presence of 100 uM carbachol by scintillation counting method
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XZPCSXAQYZGHKR-QPLCGJKRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.7, HBA 4, HBD 3, PSA 87.46, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: MUSRTIADFPCYTQ-ZIADKAODSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.64, ALogP 5.7, HBA 4, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: QBMRYLHKTSDMJW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse Raw264.7 cells assessed as inhibition of LPS-induced TNFalpha production treated 1 hr before LPS challenge measured 4 hrs post LPS challenge
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 442.49, ALogP 2.55, HBA 5, HBD 3, PSA 117.72, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)O)cc1
InChIKey: OPSGGAROSGLASJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.59, ALogP 4.12, HBA 5, HBD 3, PSA 117.72, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: OUGLLSMFRGBCIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.31, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS by hemoglobin capture assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCC2=O)c1
InChIKey: RQXGWBAZTYRGOW-AHKZPQOWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 586.63, ALogP 4.89, HBA 5, HBD 4, PSA 93.7, QED 0.23
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-GFCCVEGCSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CNc1ncc(C#Cc2ccccc2)cn1
InChIKey: QYULUNXYZOOROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at mGlu4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 1.92, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human ABCC1 transfected in HEK293 cells assessed as potentiation of etoposide-induced cytotoxicity by measuring etoposide IC50 at 500 nM after 72 hrs by CCK8 assay (Rvb = 38.54 +/- 5.62 nM)
Measurement: IC50 = 38320 nM (pChEMBL 4.420000076293945)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XZPCSXAQYZGHKR-QPLCGJKRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.7, HBA 4, HBD 3, PSA 87.46, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of Kv1.1 (unknown origin)
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha7 using [125I]-alpha-Bungarotoxin in rat brain
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: QBMRYLHKTSDMJW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.49, ALogP 2.55, HBA 5, HBD 3, PSA 117.72, QED 0.44
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS L337H mutant by hemoglobin capture assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCC2=O)c1
InChIKey: RQXGWBAZTYRGOW-AHKZPQOWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 586.63, ALogP 4.89, HBA 5, HBD 4, PSA 93.7, QED 0.23
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 11792.1 nM (pChEMBL 4.929999828338623)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CNc1ncc(C#Cc2ccccc2)cn1
InChIKey: QYULUNXYZOOROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonist activity at mGlu7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 1.92, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 50 nM after 72 hrs by MTT assay (Rvb = 5.07 +/- 0.19 uM)
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XZPCSXAQYZGHKR-QPLCGJKRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 452.56, ALogP 4.7, HBA 4, HBD 3, PSA 87.46, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Inhibition of Kv1.2 (unknown origin)
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type rat nNOS by radioactivity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCC2=O)c1
InChIKey: RQXGWBAZTYRGOW-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in human SHSY5Y cells expressing swedish-mutant APP assessed as inhibition of intracellular amyloid beta-40
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 586.63, ALogP 4.89, HBA 5, HBD 4, PSA 93.7, QED 0.23
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 5957 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-GFCCVEGCSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CNc1ncc(C#Cc2ccccc2)cn1
InChIKey: QYULUNXYZOOROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonist activity at mGlu8 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 1.92, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 100 nM after 72 hrs by MTT assay (Rvb = 5.07 +/- 0.19 uM)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XZPCSXAQYZGHKR-QPLCGJKRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.56, ALogP 4.7, HBA 4, HBD 3, PSA 87.46, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 (unknown origin)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS by radioactivity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35873 nM (pChEMBL 4.445000171661377)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 200 nM after 72 hrs by MTT assay (Rvb = 5.07 +/- 0.19 uM)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human insulin receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of Kv1.4 (unknown origin)
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 500 nM after 72 hrs by MTT assay (Rvb = 5.07 +/- 0.19 uM)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-GFCCVEGCSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 50 nM after 72 hrs by MTT assay (Rvb = 487.57 +/- 30.54 nM)
Measurement: IC50 = 304.03 nM (pChEMBL 6.519999980926514)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RP8
Assay: Inhibition of Kv1.7 (unknown origin)
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 100 nM after 72 hrs by MTT assay (Rvb = 487.57 +/- 30.54 nM)
Measurement: IC50 = 187.84 nM (pChEMBL 6.730000019073486)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 200 nM after 72 hrs by MTT assay (Rvb = 487.57 +/- 30.54 nM)
Measurement: IC50 = 118.02 nM (pChEMBL 6.929999828338623)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IKCa1 (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 500 nM after 72 hrs by MTT assay (Rvb = 487.57 +/- 30.54 nM)
Measurement: IC50 = 32.43 nM (pChEMBL 7.489999771118164)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Inhibition of SKCa1 (unknown origin)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 50 nM after 72 hrs by MTT assay (Rvb = 277.68 +/- 56.61 nM)
Measurement: IC50 = 204.61 nM (pChEMBL 6.690000057220459)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Inhibition of SKCa2 (unknown origin)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 100 nM after 72 hrs by MTT assay (Rvb = 277.68 +/- 56.61 nM)
Measurement: IC50 = 100.25 nM (pChEMBL 7)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human Flt3
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Inhibition of BK (unknown origin)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 200 nM after 72 hrs by MTT assay (Rvb = 277.68 +/- 56.61 nM)
Measurement: IC50 = 21.42 nM (pChEMBL 7.670000076293945)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 500 nM after 72 hrs by MTT assay (Rvb = 277.68 +/- 56.61 nM)
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Inhibition of human Kv1.2 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Torpedo californica
UniProt: P02718
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype TE671 (muscle)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 50 nM after 72 hrs by MTT assay (Rvb = 5.54 +/- 0.60 uM)
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35