lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cnc2c(-c3ccc(Br)cc3)n[nH]c12
InChIKey: OQFKFRZOQOPAHD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.11, ALogP 2.08, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: IVRJUXOUSDIICU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 1.4, HBA 7, HBD 1, PSA 114.48, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: UYXANCCPUHHCFP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.89, HBA 7, HBD 1, PSA 108.49, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccccc1
InChIKey: JCRTZIDPRHGEFR-HKWRFOASSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.47, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: LXURWSJMMGFUPI-QNGOZBTKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.12, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): O=C1NN=C(c2ccccc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: OMKAMVHYOZLKMZ-RGEXLXHISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 1.56, HBA 5, HBD 2, PSA 82.92, QED 0.66
Compound (SMILES): O=C1NN=C(c2ccc(Br)cc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: BZPRSCACXODOLQ-ZHZULCJRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.32, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1ccccc1
InChIKey: WSGMGXOIKRNIDK-LSDHQDQOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 4.81, HBA 5, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1/N=N/c1ccccc1
InChIKey: SORVKLLZSDVRBS-LSDHQDQOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.8, ALogP 5.32, HBA 5, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N
InChIKey: ZSQNIFUXLRKJNU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.7, ALogP 2.49, HBA 4, HBD 2, PSA 81, QED 0.84
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1N
InChIKey: PKSWXIVVBYBVSD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.15, ALogP 2.6, HBA 4, HBD 2, PSA 81, QED 0.85
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)n[nH]c12
InChIKey: GLLZFADCRQQBOU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCCCC3)O2)CC1
InChIKey: PQIXPACOBOVXFY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.47, ALogP 2.89, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): O=c1[nH]cnc2c(-c3ccc(Br)cc3)n[nH]c12
InChIKey: OQFKFRZOQOPAHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.11, ALogP 2.08, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: IVRJUXOUSDIICU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 1.4, HBA 7, HBD 1, PSA 114.48, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: UYXANCCPUHHCFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.89, HBA 7, HBD 1, PSA 108.49, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccccc1
InChIKey: JCRTZIDPRHGEFR-HKWRFOASSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.47, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: LXURWSJMMGFUPI-QNGOZBTKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.12, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): O=C1NN=C(c2ccccc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: OMKAMVHYOZLKMZ-RGEXLXHISA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 1.56, HBA 5, HBD 2, PSA 82.92, QED 0.66
Compound (SMILES): O=C1NN=C(c2ccc(Br)cc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: BZPRSCACXODOLQ-ZHZULCJRSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.32, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1ccccc1
InChIKey: WSGMGXOIKRNIDK-LSDHQDQOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 4.81, HBA 5, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1/N=N/c1ccccc1
InChIKey: SORVKLLZSDVRBS-LSDHQDQOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.8, ALogP 5.32, HBA 5, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N
InChIKey: ZSQNIFUXLRKJNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.7, ALogP 2.49, HBA 4, HBD 2, PSA 81, QED 0.84
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1N
InChIKey: PKSWXIVVBYBVSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.15, ALogP 2.6, HBA 4, HBD 2, PSA 81, QED 0.85
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)n[nH]c12
InChIKey: GLLZFADCRQQBOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCCCC3)O2)CC1
InChIKey: PQIXPACOBOVXFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 346.47, ALogP 2.89, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c(CN3CCNCC3)cc(Cl)cc12
InChIKey: IUQHAUWGYWQSNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.83, ALogP 3.43, HBA 6, HBD 1, PSA 88.62, QED 0.53
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c(Cn3ccnc3)cc(Cl)cc12
InChIKey: RYJICCRSIRVNDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 381.77, ALogP 4.27, HBA 6, HBD 0, PSA 91.17, QED 0.39
Compound (SMILES): CCN(CC)Cc1cc(Cl)cc2c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: SCWXUCKGXGHCHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 376.28, ALogP 5.61, HBA 3, HBD 0, PSA 33.45, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2c(CN3CCOCC3)cc(Cl)cc12
InChIKey: DDPQHLJKHVZKDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 390.27, ALogP 4.6, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): CCN(CC)Cc1cccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc12
InChIKey: BAAKRDRUYYREGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.39, ALogP 4.21, HBA 5, HBD 0, PSA 76.59, QED 0.49
Compound (SMILES): CN1CCN(Cc2cccc3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)oc23)CC1
InChIKey: KNDAPUGROQKUGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 379.42, ALogP 3.12, HBA 6, HBD 0, PSA 79.83, QED 0.51
Compound (SMILES): CN1CCN(Cc2cc(Cl)cc3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)oc23)CC1
InChIKey: KCMTZIRJDVAYMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.86, ALogP 3.77, HBA 6, HBD 0, PSA 79.83, QED 0.48
Compound (SMILES): O=c1[nH]cnc2c(-c3ccc(Br)cc3)n[nH]c12
InChIKey: OQFKFRZOQOPAHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.11, ALogP 2.08, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: IVRJUXOUSDIICU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 1.4, HBA 7, HBD 1, PSA 114.48, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: UYXANCCPUHHCFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.89, HBA 7, HBD 1, PSA 108.49, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccccc1
InChIKey: JCRTZIDPRHGEFR-HKWRFOASSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.47, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: LXURWSJMMGFUPI-QNGOZBTKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.12, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): O=C1NN=C(c2ccccc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: OMKAMVHYOZLKMZ-RGEXLXHISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 1.56, HBA 5, HBD 2, PSA 82.92, QED 0.66
Compound (SMILES): O=C1NN=C(c2ccc(Br)cc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: BZPRSCACXODOLQ-ZHZULCJRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.32, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1ccccc1
InChIKey: WSGMGXOIKRNIDK-LSDHQDQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 4.81, HBA 5, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1/N=N/c1ccccc1
InChIKey: SORVKLLZSDVRBS-LSDHQDQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.8, ALogP 5.32, HBA 5, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N
InChIKey: ZSQNIFUXLRKJNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.7, ALogP 2.49, HBA 4, HBD 2, PSA 81, QED 0.84
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1N
InChIKey: PKSWXIVVBYBVSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.15, ALogP 2.6, HBA 4, HBD 2, PSA 81, QED 0.85
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)n[nH]c12
InChIKey: GLLZFADCRQQBOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): O=c1[nH]cnc2c(-c3ccc(Br)cc3)n[nH]c12
InChIKey: OQFKFRZOQOPAHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.11, ALogP 2.08, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: IVRJUXOUSDIICU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 1.4, HBA 7, HBD 1, PSA 114.48, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: UYXANCCPUHHCFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.89, HBA 7, HBD 1, PSA 108.49, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccccc1
InChIKey: JCRTZIDPRHGEFR-HKWRFOASSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.47, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: LXURWSJMMGFUPI-QNGOZBTKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.12, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): O=C1NN=C(c2ccccc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: OMKAMVHYOZLKMZ-RGEXLXHISA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 1.56, HBA 5, HBD 2, PSA 82.92, QED 0.66
Compound (SMILES): O=C1NN=C(c2ccc(Br)cc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: BZPRSCACXODOLQ-ZHZULCJRSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.32, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1ccccc1
InChIKey: WSGMGXOIKRNIDK-LSDHQDQOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 4.81, HBA 5, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1/N=N/c1ccccc1
InChIKey: SORVKLLZSDVRBS-LSDHQDQOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.8, ALogP 5.32, HBA 5, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N
InChIKey: ZSQNIFUXLRKJNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.7, ALogP 2.49, HBA 4, HBD 2, PSA 81, QED 0.84
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1N
InChIKey: PKSWXIVVBYBVSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.15, ALogP 2.6, HBA 4, HBD 2, PSA 81, QED 0.85
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)n[nH]c12
InChIKey: GLLZFADCRQQBOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): Nc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccc2nccnc12
InChIKey: DOLVPVSWTLFZMQ-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.4, ALogP 5.54, HBA 4, HBD 3, PSA 92.93, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)[nH]c2c(-c3ccc(F)cc3)cnn12
InChIKey: HNZBELVVHGZHII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.3, ALogP 3.63, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(c1ccccc1F)C(C#N)=C(N)O2
InChIKey: SAVYFZRLWUDEDV-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.35, ALogP 3.06, HBA 4, HBD 2, PSA 87.72, QED 0.85
Compound (SMILES): Cc1ccc(/C=N/Nc2nc3ccccc3s2)o1
InChIKey: LTXDTWKNTWLFTN-RIYZIHGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.32, ALogP 3.64, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: DMFOYLKFWPNFCW-OVCLIPMQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.34, ALogP 2.93, HBA 8, HBD 1, PSA 99.35, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC(O)C(=O)O
InChIKey: JYZJYKOZGGEXSX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 244.37, ALogP 3.74, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): C/C1=C/[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)/C=C\C(=O)[C@@H]1O
InChIKey: OUMWCYMRLMEZJH-HPXKREMXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 528.65, ALogP 3.83, HBA 5, HBD 3, PSA 111.79, QED 0.31
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: IIKXNLYBHBNDTI-BFGZFBQASA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1317.78
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)CCCC1=O
InChIKey: NCCNTCNLESPGMA-DJKKODMXSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.45, ALogP 3.76, HBA 6, HBD 0, PSA 72.8, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: FEOQWPUZXIQTKX-GZTJUZNOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.39, ALogP 0.97, HBA 8, HBD 1, PSA 144.35, QED 0.43
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: PIYLMTVHAQUHKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 4.45, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): c1nc(-c2ccc3c(c2)OCO3)c2cc[nH]c2n1
InChIKey: QNLMLEYLZSGBHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.23, ALogP 2.35, HBA 4, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1nc2ccccc2s1
InChIKey: MIXXBFHGLIDTOW-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.33, ALogP 2.43, HBA 5, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): O=S(=O)(O)c1ccc(NCc2ccc3c(c2)OCO3)c2c(O)cccc12
InChIKey: BNLPAUPVSCPTDM-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 373.39, ALogP 3.13, HBA 6, HBD 3, PSA 105.09, QED 0.6
Compound (SMILES): COc1ccc(/C=N/N2C(=O)CSC2=S)cc1Br
InChIKey: GKFJSWRNHPSUPJ-WLRTZDKTSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  19300 nM (pChEMBL 4.714000225067139)
Descriptors: MW 345.24, ALogP 2.65, HBA 5, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): CCOC(=O)C1CCc2[nH]c3ccc(OC)cc3c2C1
InChIKey: MJBSUFDIRLXCEL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 2.84, HBA 3, HBD 1, PSA 51.32, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2cccnc2)n(C)c1=O
InChIKey: JSKHCKOISCCRRD-DJKKODMXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.36, ALogP -0.63, HBA 9, HBD 1, PSA 116.17, QED 0.48
Compound (SMILES): COc1cc(/C=N/OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1OCc1ccccc1
InChIKey: VMGUYXNMCYHGEQ-MZJWZYIUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 456.45, ALogP 4.86, HBA 6, HBD 1, PSA 78.38, QED 0.33
Compound (SMILES): CCc1cccc2c1n(CC)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: XRHFREMWIGNGGS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.84, ALogP 4.04, HBA 4, HBD 1, PSA 50.78, QED 0.7
Compound (SMILES): CSc1nn(-c2ccccn2)c(N)c1C(N)=O
InChIKey: VBUWAJWPXASNGM-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.3, ALogP 0.67, HBA 6, HBD 2, PSA 99.82, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Cl)s1
InChIKey: NIHJQGCDODCOQA-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.18, ALogP 4.95, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1
InChIKey: YOVCULQJHPWAHG-NYZNGVRZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.25, ALogP 4.31, HBA 6, HBD 2, PSA 108.63, QED 0.34
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3C3CC3)cc12
InChIKey: UOOFSEUSROQBBP-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 330.4, ALogP 3.33, HBA 5, HBD 2, PSA 85.41, QED 0.6
Compound (SMILES): CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)Nc3cc(Cl)ccc3OC)cc21
InChIKey: MXTCMJNESFRPNU-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.84, ALogP 4.21, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): CCN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: UGUZOLHBLLTLBA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.63, ALogP 5.39, HBA 5, HBD 3, PSA 105.28, QED 0.32
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCCCCCC2)cc1
InChIKey: SUUBYIIDRLJVOF-XMHGGMMESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.43, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.65
Compound (SMILES): CNC1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(C)c2Br)C1
InChIKey: DYAKPPODIHJSHS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.23, ALogP 1.49, HBA 5, HBD 3, PSA 98.32, QED 0.75
Compound (SMILES): CC(=O)n1cc(/C=N/NC(=O)c2ccccc2O)c2ccccc21
InChIKey: VSSQEVIPZBKIMP-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.34, ALogP 2.77, HBA 5, HBD 2, PSA 83.69, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc3c2CC(=O)Nc2ccccc2-3)cc1OC
InChIKey: SGZJSYXKEGHHMW-UHFFFAOYSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Binding affinity to YAP (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 422.48, ALogP 5.59, HBA 4, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccco1
InChIKey: YMFKMLILBXQDRK-YRNVUSSQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.29, ALogP 1.49, HBA 3, HBD 2, PSA 49.56, QED 0.45
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1ccccc1
InChIKey: JCTPJYZESAMIGH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.39, ALogP 1.72, HBA 10, HBD 2, PSA 137.11, QED 0.4
Compound (SMILES): CC12CCC3C(CC=C4CC(O)CCC43C)C1C/C(=C\N1CCCC1)C2=O
InChIKey: BLPWZFDTYUVONX-FOCLMDBBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.55, ALogP 4.47, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): CCN(CC)CCNC(=O)C=Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: XJSFDMGICAWQFS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 542.71, ALogP 5.97, HBA 6, HBD 4, PSA 112.38, QED 0.18
Compound (SMILES): C=CCO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccs1
InChIKey: HIAZNOMGUDCTMX-ZRDIBKRKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.35, ALogP 2.4, HBA 8, HBD 1, PSA 85.42, QED 0.69
Compound (SMILES): CC(O)CC(=O)OC[C@]12CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]1CC(C1=CC(=O)OC1O)O2
InChIKey: CNOLKJVBUJUUQA-HZZPTJJVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 22034 nM (pChEMBL 4.659999847412109)
Descriptors: MW 504.66, ALogP 4.29, HBA 7, HBD 2, PSA 102.29, QED 0.54
Compound (SMILES): CSc1ccc(N/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1
InChIKey: RZYWHOPOHRFRMI-VBKFSLOCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.43, ALogP 2.87, HBA 6, HBD 1, PSA 82.32, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccc(OC(F)F)cc1OC(F)F)NC1CCCCC1
InChIKey: OVXVRHXDUZKRKA-ZVBGSRNCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.34, ALogP 3.86, HBA 4, HBD 2, PSA 71.95, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1O
InChIKey: LOIJGQHADXQMMX-OEAKJJBVSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 5615 nM (pChEMBL 5.25)
Descriptors: MW 389.41, ALogP 3.42, HBA 5, HBD 3, PSA 100.02, QED 0.44
Compound (SMILES): COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1O
InChIKey: FQBRUNFXUVATIF-CXUHLZMHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 286.29, ALogP 2.55, HBA 5, HBD 3, PSA 91.15, QED 0.58
Compound (SMILES): O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: FXQWJULRETZHHW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.37, ALogP 4.48, HBA 4, HBD 2, PSA 67.16, QED 0.58
Compound (SMILES): CCCCn1c(/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: LJOIKMBDMABBKI-NLRVBDNBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.58, ALogP 5.7, HBA 5, HBD 1, PSA 76.35, QED 0.35
Compound (SMILES): CC1CCCCC1N(C(=O)c1cc(C2CC2)on1)C1CCCCC1
InChIKey: YSOYNKDERAPHBG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.47, ALogP 4.91, HBA 3, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NC(CCc2ccccc2)CC(=O)O)cc1
InChIKey: JXDNLTQTGSYCQZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.9, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): N#CC(c1ccc2c(c1)OCO2)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: FDBCGCLFQZBTLF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  410 nM (pChEMBL 6.38700008392334)
Descriptors: MW 429.86, ALogP 4.48, HBA 6, HBD 0, PSA 77.14, QED 0.48
Compound (SMILES): Clc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIKey: OSYZHUXDDUDBGX-LSFURLLWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.8, ALogP 3.82, HBA 5, HBD 0, PSA 48, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccccc1O)/C(=C/c1ccccc1)CCO
InChIKey: VAKTYADCYHVMJR-CAOIWOLBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.35, ALogP 2.31, HBA 4, HBD 3, PSA 81.92, QED 0.43