lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]Prazosin from human adrenergic Alpha-1B receptor
Measurement: Ki = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 9976.3 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1
InChIKey: QORWVTRTDZBDNT-CQSZACIVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.41, ALogP 4.4, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of IP receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIKey: WSGJNLVHAHAWQS-CYBMUJFWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.39, ALogP 3.85, HBA 6, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccsc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: IHKOUBVQGUHCQJ-CYBMUJFWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.45, ALogP 4.32, HBA 6, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5787 nM (pChEMBL 5.239999771118164)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-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 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8a
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human adrenergic Alpha-1D receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): c1ccc(C2Cc3nccn3C2)cc1
InChIKey: SQVDOAJVRQASHO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.22, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of TP receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 31654 nM (pChEMBL 4.5)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-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 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE-1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]Clonidine from human adrenergic alpha2A receptor
Measurement: Ki = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE-1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity PPARdelta
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-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 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE-3
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]Clonidine from human adrenergic alpha2B receptor
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48763
Assay: Inhibition of rat NHE-2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of EP4 receptor
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of NHE-5 (unknown origin)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]Clonidine from human adrenergic Alpha-2C receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE-3
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-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 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-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 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor expressed in HEK293 cell membrane by microbeta scintillation counting method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]Iodopindolol from human adrenergic beta-1 receptor
Measurement: Ki = 8565 nM (pChEMBL 5.070000171661377)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-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 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 1356 nM (pChEMBL 5.869999885559082)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]Iodopindolol from human adrenergic beta2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C (unknown origin) using chromogenic L-pyroGlu-L-Pro-L-Arg-p-nitroaniline as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]Iodopindolol from human adrenergic beta3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-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 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-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 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8