lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at rat muscarinic M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKCgamma
Measurement: Ki > 8750 nM (pChEMBL 5.058000087738037)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Displacement of [3H]substance P frome rat NK2 receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1209.33
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 115820.8 nM (pChEMBL 3.940000057220459)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at rat muscarinic M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of PKCiota
Measurement: Ki > 8330 nM (pChEMBL 5.078999996185303)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Displacement of [3H]substance P frome rat NK2 receptor
Measurement: IC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1209.33
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity against human recombinant 5HT1D receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Antagonist activity at rat muscarinic M2 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: Ki > 8890 nM (pChEMBL 5.051000118255615)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1209.33
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Antagonist activity at rat muscarinic M2 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of Rock1
Measurement: Ki > 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Partial agonist activity at rat muscarinic M5 receptor expressed in CHO cells calcium response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Partial agonist activity at rat muscarinic M4 receptor expressed in CHO cells calcium response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Partial agonist activity at rat muscarinic M3 receptor expressed in CHO cells calcium response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Partial agonist activity at rat muscarinic M2 receptor expressed in CHO cells calcium response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Partial agonist activity at rat muscarinic M1 receptor expressed in CHO cells calcium response
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Partial agonist activity at rat muscarinic M1 receptor expressed in CHO cells calcium response
Measurement: EC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 receptor expressed in CHO cells calcium response
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 receptor expressed in CHO cells calcium response
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat muscarinic M4 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat muscarinic M4 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHUK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta using casein as substrate in presence of [gamma-32P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1epsilon using casein as substrate in presence of [gamma-32P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-AFDX-384 from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-4-DAMP from human muscarinic M3 receptor expressed in BHK-21 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-4-DAMP from human muscarinic M4 receptor expressed in BHK-21 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): Fc1cccc(-c2cc(-c3cnn(C4CCNCC4)c3)on2)c1Cl
InChIKey: OVOHNEZJVPQTDR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.79, ALogP 3.92, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): Clc1cnccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: AMFFCGIXMCGPIX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.79, ALogP 3.18, HBA 6, HBD 1, PSA 68.77, QED 0.8
Compound (SMILES): Clc1sccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: KKGLVACLAMRVMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.83, ALogP 3.84, HBA 6, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): Clc1cccc(Cl)c1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: CCDQOOKQQKTMOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 363.25, ALogP 4.44, HBA 5, HBD 1, PSA 55.88, QED 0.75
Compound (SMILES): Cc1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: PITRDXBGXXUQET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 232.29, ALogP 1.77, HBA 5, HBD 1, PSA 55.88, QED 0.86
Compound (SMILES): c1nn(C2CCNCC2)cc1-c1cc(C2CCCCC2)no1
InChIKey: SDZAOALNBVILHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 300.41, ALogP 3.51, HBA 5, HBD 1, PSA 55.88, QED 0.94
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnc(C3CCNCC3)s2)on1
InChIKey: CDIJNDSAFKAFTM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.85, ALogP 4.59, HBA 5, HBD 1, PSA 50.95, QED 0.75
Compound (SMILES): Cn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1CCNCC1
InChIKey: GIPQOUBHCGMGFM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.82, ALogP 4, HBA 5, HBD 1, PSA 55.88, QED 0.77
Compound (SMILES): CCn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1CCNCC1
InChIKey: REISQSFVUDAFPJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.85, ALogP 4.48, HBA 5, HBD 1, PSA 55.88, QED 0.73
Compound (SMILES): Cn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1(F)CCNCC1
InChIKey: BQFJTJDULYXNJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.81, ALogP 4.08, HBA 5, HBD 1, PSA 55.88, QED 0.75
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZSYIAUXMQLVKIL-BLTCOFLISA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.42, ALogP -0.61, HBA 6, HBD 4, PSA 147.82, QED 0.4
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: NCPSMBVBKJXJPP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.45, ALogP 4.03, HBA 7, HBD 2, PSA 119.67, QED 0.45
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UI09
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UI09
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZSYIAUXMQLVKIL-BLTCOFLISA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.42, ALogP -0.61, HBA 6, HBD 4, PSA 147.82, QED 0.4
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0J0
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0J0
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZSYIAUXMQLVKIL-BLTCOFLISA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.42, ALogP -0.61, HBA 6, HBD 4, PSA 147.82, QED 0.4
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P032
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P032
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZSYIAUXMQLVKIL-BLTCOFLISA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.42, ALogP -0.61, HBA 6, HBD 4, PSA 147.82, QED 0.4
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NX14
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57