lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1
InChIKey: IFHXSMSQHPVVSF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): O=C(N[C@@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-QLVMHMETSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: AAASNKNLMQBKFV-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): Clc1nss/c1=N\c1ccccc1
InChIKey: VBEGPXRLUXVFCG-NTMALXAHSA-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 228.73, ALogP 3.09, HBA 4, HBD 0, PSA 25.25, QED 0.69
Compound (SMILES): Fc1ccc2[nH]c(CN3CCN(c4ccccn4)CC3)cc2c1
InChIKey: PQOIDBZLMJMYCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1
InChIKey: DXVJRTIPBNBLLB-BJMVGYQFSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.23, ALogP 1.56, HBA 5, HBD 2, PSA 117.62, QED 0.6
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC
InChIKey: RFUGMMCRDMJZMS-QBFSEMIESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.81, ALogP 3.12, HBA 7, HBD 0, PSA 52.94, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: DTRXURJDKOYCCD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
InChIKey: GPQLHGCIAUEJQK-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VBBJIIXIIXRQOK-XMSQKQJNSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 567.57, ALogP 3.29, HBA 10, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): O=C(N[C@H]1CNCCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-AVRDEDQJSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)cc1
InChIKey: FNCOVSWSZZVFBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 170.17, ALogP 1.82, HBA 3, HBD 1, PSA 67.81, QED 0.65
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RGOVYLWUIBMPGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.41, ALogP 3.77, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)O
InChIKey: AFVLVVWMAFSXCK-VMPITWQZSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 189.17, ALogP 1.38, HBA 3, HBD 2, PSA 81.32, QED 0.54
Compound (SMILES): CNC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: SIXGXRZCYDCNFL-XWHHLFAASA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 578.53, ALogP 1.92, HBA 10, HBD 7, PSA 219.79, QED 0.15
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
InChIKey: YZOFLYUAQDJWKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 202.17, ALogP 1.23, HBA 5, HBD 3, PSA 108.27, QED 0.47
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: DWZFIFZYMHNRRV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.2, ALogP 1.54, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): CS(=O)(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: DKOCZDDCSUQYTF-AGVRXMCOSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.16
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AAKDPDFZMNYDLR-XZBKPIIZSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28494
Assay: Competitive Inhibitory activity against Golgi Alpha-mannosidase II
Measurement: Ki < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.35
Compound (SMILES): O=C(N[C@@H]1C2CCC(C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-YPBHZARMSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(N[C@@H]1CN2CCC(CC2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-NFQMXDRXSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of glycogen glycogen de-branching enzyme by HPLC
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UBVOJPDDTVFNFJ-HSUXUTPPSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28494
Assay: Competitive Inhibitory activity against Golgi Alpha-mannosidase II
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 147.17, ALogP -1.99, HBA 4, HBD 3, PSA 63.93, QED 0.4
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PFYHYHZGDNWFIF-KVTDHHQDSA-N
Target: Mannosidase 2, alpha B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P762
Assay: Inhibition of lysosomal Alpha-mannosidase II in rat liver
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-UOWFLXDJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: RZHAEOSLBJVDFX-XWHHLFAASA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 579.51, ALogP 2.35, HBA 11, HBD 6, PSA 216.99, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: FRPJGTNLZNXQEX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro effective concentration tested on HEK293 cells co-transfected with rat Dopamine receptor D4 using FLIPR assay
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCCC1
InChIKey: HHVUFQYJOSFTEH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
InChIKey: VNQURRWYKFZKJZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to recombinant wildtype human CAMKIIalpha hub domain (345 to 475 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.15, ALogP 4.07, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=C(N[C@@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-XMSQKQJNSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1
InChIKey: HNDBWQVNHAAPRA-HNNXBMFYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Concentration that causes 50% inhibition of mammalian alpha-L-fucosidase was determined in bovine epididymis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
InChIKey: SXNUNNAPZNTPQV-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibitory activity against Post-proline cleaving enzyme (PPCE) obtained from human erythrocytes
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 235.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JGUZGNYPMHHYRK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein 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))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.O=S(=O)(O)O
InChIKey: NVGOUBIJVPSVSL-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: MRIAQLRQZPPODS-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.4, ALogP 3.51, HBA 8, HBD 0, PSA 85.59, QED 0.59
Compound (SMILES): CC(=O)N(C)C(C)C#CCN1CCCC1
InChIKey: VHYUYQHTMPWAPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Percent inhibition against Muscarinic acetylcholine receptor M4 at 1 uM
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)C1CCCCC1
InChIKey: LUHJAOVICRNTRC-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human Matrix metalloprotease-12
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.41, ALogP 2.19, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 by stopped flow CO2 hydrase assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.38, ALogP -0.01, HBA 7, HBD 2, PSA 132.11, QED 0.81
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human Matrix metalloprotease-12
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: ULSUXBXHSYSGDT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: DOFJNFPSMUCECH-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.37, ALogP 3.21, HBA 8, HBD 1, PSA 96.59, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1
InChIKey: IALXIRPKVRUJQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.35, ALogP 4.2, HBA 6, HBD 1, PSA 102, QED 0.51
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: JKNOYWVMHPMBEL-UNXLUWIOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.23, ALogP 0.97, HBA 7, HBD 4, PSA 158.08, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(=N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: WFOFJUYRBUEJBI-ARDYHYPTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular levels of cAMP in HEK 293 cells expressing human melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 601.8, ALogP 3.71, HBA 4, HBD 5, PSA 147.41, QED 0.11
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: QTNUWEKKZHSUQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.35, ALogP 4.57, HBA 5, HBD 1, PSA 106.22, QED 0.42
Compound (SMILES): NC[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-FIRDEBMASA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CC(C(=O)C(F)(F)F)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KLTAXINXABHYMC-XBDPRNKDSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 617.49, ALogP 3.3, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): CC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: CEMBEUHBOHDWPN-CAKTUZRTSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory concentration against recombinant human cAMP-dependent Protein kinase A
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 563.52, ALogP 2.76, HBA 10, HBD 6, PSA 207.76, QED 0.17
Compound (SMILES): CC(C)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: IVGCXWIFBNPPBW-AGQSAPNSSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 563.56, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-JOCHJYFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GTA 1 receptor
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1O
InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 > 4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 195.17, ALogP 1.65, HBA 4, HBD 1, PSA 72.6, QED 0.59
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity of compound against human carbonic anhydrase II
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): N[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-SOIKWTOOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CC(O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-NZAAYYPMSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): COc1ccc(C=C(C#N)C#N)cc1
InChIKey: UOHFCPXBKJPCAD-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.2, ALogP 2.13, HBA 3, HBD 0, PSA 56.81, QED 0.66
Compound (SMILES): O=C(N[C@@H]1C2CC(C3CCCC32)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-IPMVISGLSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)[C@@H](OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)[C@@H]2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-VCLKZZDRSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIKey: CMHQDSBIBSKHFP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.41, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): O=C(O)[C@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to serotonin 5-HT2C receptor (unknown origin)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: DUQADSPERJRQBW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): NC[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-PFDOBSCMSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-FIRDEBMASA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-PFDOBSCMSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1
InChIKey: IFHXSMSQHPVVSF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): O=C(N[C@@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-QLVMHMETSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: AAASNKNLMQBKFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): Clc1nss/c1=N\c1ccccc1
InChIKey: VBEGPXRLUXVFCG-NTMALXAHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.73, ALogP 3.09, HBA 4, HBD 0, PSA 25.25, QED 0.69
Compound (SMILES): Fc1ccc2[nH]c(CN3CCN(c4ccccn4)CC3)cc2c1
InChIKey: PQOIDBZLMJMYCD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human D4.4 receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1
InChIKey: DXVJRTIPBNBLLB-BJMVGYQFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.23, ALogP 1.56, HBA 5, HBD 2, PSA 117.62, QED 0.6
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC
InChIKey: RFUGMMCRDMJZMS-QBFSEMIESA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.81, ALogP 3.12, HBA 7, HBD 0, PSA 52.94, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: DTRXURJDKOYCCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
InChIKey: GPQLHGCIAUEJQK-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VBBJIIXIIXRQOK-XMSQKQJNSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory concentration against recombinant human cAMP-dependent Protein kinase A
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 567.57, ALogP 3.29, HBA 10, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): O=C(N[C@H]1CNCCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-AVRDEDQJSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory concentration against recombinant human cAMP-dependent Protein kinase A
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)cc1
InChIKey: FNCOVSWSZZVFBQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 170.17, ALogP 1.82, HBA 3, HBD 1, PSA 67.81, QED 0.65
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RGOVYLWUIBMPGK-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.41, ALogP 3.77, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)O
InChIKey: AFVLVVWMAFSXCK-VMPITWQZSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 receptor in human U2OS cells coexpressing Gal4-VP16-TEV assessed as beta arrestin translocation after 5 hrs by beta lactamase reporter gene assay
Measurement: EC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 189.17, ALogP 1.38, HBA 3, HBD 2, PSA 81.32, QED 0.54
Compound (SMILES): CNC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: SIXGXRZCYDCNFL-XWHHLFAASA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.53, ALogP 1.92, HBA 10, HBD 7, PSA 219.79, QED 0.15
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
InChIKey: YZOFLYUAQDJWKV-UHFFFAOYSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer-2-mediated quorum sensing after 3 to 4 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 202.17, ALogP 1.23, HBA 5, HBD 3, PSA 108.27, QED 0.47
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: DWZFIFZYMHNRRV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.2, ALogP 1.54, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): CS(=O)(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: DKOCZDDCSUQYTF-AGVRXMCOSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory concentration against recombinant human cAMP-dependent Protein kinase A
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.16
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AAKDPDFZMNYDLR-XZBKPIIZSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.35
Compound (SMILES): O=C(N[C@@H]1C2CCC(C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-YPBHZARMSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(N[C@@H]1CN2CCC(CC2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-NFQMXDRXSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49