lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: JGLOHIDMAGTNKS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.43, ALogP 3.78, HBA 6, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): N#Cc1c(Br)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: VGLVPHRWFSFJJL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92362 nM (pChEMBL 4.034999847412109)
Descriptors: MW 370.16, ALogP -0.74, HBA 9, HBD 4, PSA 150.44, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: SQVXWIUVAILQRH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: XLTFNNCXVBYBSX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: RTIXKCRFFJGDFG-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(O)CNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: BJIUVEHHZIJOGS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory potency against neutral endopeptidase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 280.28, ALogP -0.06, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccccc1)C(=O)NO
InChIKey: GVBPRTLYHQOKRI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 266.25, ALogP -0.45, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: YZQRAQOSAPWELU-UHFFFAOYSA-O
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit D816V cell line
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 277.35, ALogP 3.62, HBA 1, HBD 2, PSA 39.9, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(=O)CC1
InChIKey: RJSMFDVWSTTYQJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 in human T-lymphocyte by electrophysiology recordings
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 337.42, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OPHKKQQCOYMLPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CC[S+]([O-])c1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: CHEJRRFLVQYEME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 366.55, ALogP 4.63, HBA 5, HBD 1, PSA 69.07, QED 0.8
Compound (SMILES): COc1cccc2oc(-c3ccccc3)cc(=O)c12
InChIKey: XRQSPUXANRGDAV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): COc1ccc(CC(C)N)cc1
InChIKey: NEGYEDYHPHMHGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIKey: RXAQDNHMCJIVSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Compound was evaluated for the time-dependence inhibition of MAO-B at 0 minute pre-incubation periods
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.4, ALogP 4.37, HBA 6, HBD 0, PSA 63.98, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)ccc12
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2nnc(SC)s2)cc1C(C)(C)C
InChIKey: MPSSPWJTHOFOCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.55, ALogP 5.53, HBA 5, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O
InChIKey: MYNMGQGXYYHMEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.5, ALogP 4.79, HBA 5, HBD 2, PSA 46.01, QED 0.74
Compound (SMILES): CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: PLGLAJLBAYJKAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.46, ALogP 4.76, HBA 5, HBD 1, PSA 59.15, QED 0.81
Compound (SMILES): CCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: RNZOILMUIJSTSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.49, ALogP 4.9, HBA 5, HBD 1, PSA 55.24, QED 0.87
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-LBPRGKRZSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(O)c12
InChIKey: IYBLVRRCNVHZQJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase using 7-ethoxyresorufin as substrate in presence of NADP+ by spectrofluorometeric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1CCO
InChIKey: NWQRLSJFUHYIFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Compound was evaluated for the time-dependence inhibition of MAO-B at 30 minutes pre-incubation periods
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 312.32, ALogP 2.07, HBA 6, HBD 1, PSA 77.49, QED 0.75
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: FVYXIJYOAGAUQK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha in HEK293 cells assessed as transcriptional activation after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OMICQBVLCVRFGN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
InChIKey: QRXOZHSEEGNRFC-ZYHUDNBSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCc3ccccc3)s2)cc(C(C)(C)C)c1O
InChIKey: RMLBGVSSTKYBJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.62, ALogP 6.8, HBA 5, HBD 1, PSA 46.01, QED 0.48
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: RBWUKXWSNXXLOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Compound was evaluated for the time-dependence inhibition of MAO-B at 0 minute pre-incubation periods
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.34, ALogP 3, HBA 6, HBD 0, PSA 81.05, QED 0.7
Compound (SMILES): CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: MIOCGGZLPFHSEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 334.49, ALogP 5.15, HBA 5, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: XYNOMYGVSOXKJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 350.55, ALogP 5.62, HBA 5, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): CC(C)Sc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: YEQSTNZQZFQNKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 364.58, ALogP 6.01, HBA 5, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCN(CC)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: FZFFKGGXQBZHII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.68, ALogP 5.94, HBA 6, HBD 1, PSA 49.25, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(O)n2)cc(C(C)(C)C)c1O
InChIKey: YRRFIBPGPRSMJJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 306.43, ALogP 4.21, HBA 5, HBD 2, PSA 66.24, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)s2)cc(C(C)(C)C)c1O
InChIKey: WWZRRRDQLCSEED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 306.43, ALogP 4.21, HBA 5, HBD 2, PSA 66.24, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(-c2noc(NC#N)n2)cc(C(C)(C)C)c1O
InChIKey: BBOHPBJORQIKDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.39, ALogP 3.93, HBA 6, HBD 2, PSA 94.97, QED 0.64
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: XMXGGIWSFRIOKL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: JPRXWEJQPJHAPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.53, ALogP 5.66, HBA 5, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: WKHFKMPKSNNFBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.5, ALogP 5.27, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(NC#N)n2)cc(C(C)(C)C)c1O
InChIKey: RMARUWMZUTXBJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.46, ALogP 4.4, HBA 6, HBD 2, PSA 81.83, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N=C(N)N)s2)cc(C(C)(C)C)c1O
InChIKey: NWSJNXMRDTXLLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.49, ALogP 3.41, HBA 5, HBD 3, PSA 110.41, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O
InChIKey: NBOPYOBZQNDPOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.49, ALogP 3.41, HBA 5, HBD 3, PSA 110.41, QED 0.57
Compound (SMILES): Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: YKWJNVFPKLFRRE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 241.21, ALogP 0.84, HBA 7, HBD 2, PSA 110.92, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1O
InChIKey: QBSXHWPOIXJHIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.36, ALogP 3.74, HBA 5, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: MEXUTNIFSHFQRG-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against Chymotrypsinogen from Thermus flavus
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 4.2, HBA 1, HBD 3, PSA 60.68, QED 0.39
Compound (SMILES): CCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: NSGXVWJIQHDYOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 525-691
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 297.32, ALogP 2.12, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NN)s2)cc(C(C)(C)C)c1O
InChIKey: AHIOUXABOCYPEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 320.46, ALogP 3.79, HBA 6, HBD 3, PSA 84.06, QED 0.58
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSJODEOZODDVGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human Adenosine A1 receptor from HEK293 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 285.69, ALogP 2.77, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PUYNLRZJFOQWRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2nnc(S)s2)cc1C(C)(C)C
InChIKey: OOQUQJACOYHCKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.53, ALogP 5.1, HBA 5, HBD 1, PSA 35.01, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)o2)cc(C(C)(C)C)c1O
InChIKey: NLPCADSXKOYQIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.43, ALogP 4.33, HBA 5, HBD 2, PSA 59.15, QED 0.77
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: UTLPKQYUXOEJIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CSc1nnc(-c2nc(C(C)(C)C)c(O)c(C(C)(C)C)n2)s1
InChIKey: UHAUUAGUJDZJLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.5, ALogP 4.02, HBA 7, HBD 1, PSA 71.79, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: WMKGGPCROCCUDY-PHEQNACWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.3, ALogP 3.98, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): CNc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: NQEBHDNBJGTJKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.47, ALogP 4.55, HBA 5, HBD 2, PSA 58.04, QED 0.85
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
InChIKey: AJBBEYXFRYFVNM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.53, ALogP 3.26, HBA 8, HBD 2, PSA 134.8, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: AAYAXEYKWMOSAT-NTCAYCPXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor expressed in HEK cells in presence of [125]IAB-MECA or [125I]IABA radioligand.
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 499.57, ALogP 4.23, HBA 7, HBD 2, PSA 118.85, QED 0.26
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZKUCFFYOQOJLGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: DHKKONBXGAAFTB-OTYYAQKOSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 4.34, HBA 5, HBD 2, PSA 75.99, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1
InChIKey: CTKKGXDAWIAYSA-JSAVKQRWSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a chromogenic substrate assessed as inhibition of LPS-iduced procoagulant activity incubated for 1 hr prior to LPS-challenge measured after 5 hr by spectrophotometric analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 274.36, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: DSQNPGQGZQBMQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: KVHPRFAHAAGVCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 347.44, ALogP 4.33, HBA 4, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YDLQRGLBZOEJGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 495.97, ALogP 4.04, HBA 7, HBD 2, PSA 111.01, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O
InChIKey: GNYCTMYOHGBSBI-SVZOTFJBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Activity of human HDAC8
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 436.51, ALogP -0.6, HBA 6, HBD 3, PSA 137.21, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(N)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OOOUJHKGHPENGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.55, ALogP 2.49, HBA 8, HBD 3, PSA 154.1, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: QZRYHFVTTSQWHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 479.51, ALogP 3.53, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1O
InChIKey: ONJSZLXSECQROL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PAH uptake in OAT-expressing OK cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 195.17, ALogP 0.21, HBA 3, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KRCHPUAHJLFBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor expressed in HEK293 cells using [125 I]indo-ZM-241385
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 519.56, ALogP 3.18, HBA 9, HBD 2, PSA 137.31, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GZUNHVCICSYXEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 529.52, ALogP 4.41, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(CC4CCCCC4)c(=O)n(CC4CCCCC4)c3[nH]2)cc1
InChIKey: LERWZBXJAOSNBN-DTQAZKPQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.6, ALogP 4.81, HBA 6, HBD 2, PSA 109.98, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: UGCOFEOEBHUEHA-JXMROGBWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor expressed in HEK cells in presence of [125]IAB-MECA or [125I]IABA radioligand.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.42, ALogP 2.47, HBA 6, HBD 2, PSA 109.98, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCCC)c1=O
InChIKey: XOJJNLCMZUFINT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor expressed in HEK cells using [125] IAB-MECA or [125 I]IABA
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.46, ALogP 2.62, HBA 7, HBD 2, PSA 119.21, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5a after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): N#CN=C(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
InChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.87, ALogP 4.21, HBA 4, HBD 2, PSA 82.33, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: TVQXEDLVTCLFMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.53, ALogP 3.09, HBA 8, HBD 3, PSA 148.31, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KFCWOAWPHAAPIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.52, ALogP 3.3, HBA 9, HBD 2, PSA 154.15, QED 0.25
Compound (SMILES): C=CCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CC=C)c1=O
InChIKey: CZKQVHBXRSZWAF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor expressed in HEK cells in presence of [125]IAB-MECA or [125I]IABA radioligand.
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.38, ALogP 1.39, HBA 7, HBD 2, PSA 119.21, QED 0.57
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UBRKDAVQCKZSPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human M4 muscarinic receptor
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 421.55, ALogP 3.51, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: NIXWFDNYUWLKLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 508.54, ALogP 1.49, HBA 9, HBD 2, PSA 148.39, QED 0.42
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)NCCN)cc4)cc3)[nH]c2n(CC)c1=O
InChIKey: QRADBULGJNAUOV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 533.59, ALogP 1.23, HBA 9, HBD 4, PSA 166.13, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: SZTYGIVWLSLJRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2n(CC)c1=O
InChIKey: QSLQKBGBPSFDMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 447.5, ALogP 2.92, HBA 7, HBD 2, PSA 111.01, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: BZAIRJUILWPFJR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 475.55, ALogP 3.07, HBA 7, HBD 2, PSA 111.01, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HMEDGXBEDQKBKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 565.67, ALogP 4.98, HBA 7, HBD 1, PSA 102.22, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PMGIEKWQRPFFJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 461.52, ALogP 3.39, HBA 7, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIKey: FKAWLXNLHHIHLA-YCBIHMBMSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Concentration required to inhibit the action of protein phosphatase 2A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1009.18
Compound (SMILES): C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O
InChIKey: ZMQRJWIYMXZORG-DSWNLJKISA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory activity against partially purified (chicken skeletal muscle) Protein phosphatase 2A
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 430.39, ALogP 1.06, HBA 7, HBD 5, PSA 153.75, QED 0.14
Compound (SMILES): C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
InChIKey: QNDVLZJODHBUFM-WFXQOWMNSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibition activity against protein phosphatase 2A (PP2A), activity taken from literature
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 805.02, ALogP 5.21, HBA 12, HBD 5, PSA 182.83, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(NCS(=O)(=O)[O-])cc2)cc1.[Na+]
InChIKey: HDVREKMUKVJCEX-CMBBICFISA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 370.41, ALogP 2.01, HBA 7, HBD 3, PSA 151.28, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PSKLSICGXZNEBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 587.42, ALogP 4, HBA 7, HBD 2, PSA 111.01, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GNWZTRBDJOQWCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 540.42, ALogP 4.15, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: BVIGNHBNZOHTOP-FMIVXFBMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 504.55, ALogP 2.12, HBA 8, HBD 2, PSA 139.16, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XEOVWJYINDYNSM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.44, ALogP 4.35, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
InChIKey: GUEIZVNYDFNHJU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC
InChIKey: ZVNYJIZDIRKMBF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 395.46, ALogP 2.55, HBA 5, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NCc2coc3nc(N)nc(N)c23)c1
InChIKey: PKKNZBRQGXNJCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration for DHFR in Pneumocystis carinii
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 315.33, ALogP 2.02, HBA 8, HBD 3, PSA 121.45, QED 0.65
Compound (SMILES): Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JSHXITVMUADQEA-FOCLMDBBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 276.32, ALogP 2.33, HBA 5, HBD 2, PSA 110.9, QED 0.66
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QHKYPYXTTXKZST-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.35, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CSc1cc(N)ccc1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: VKIQIKNZYOSHFW-WUKNDPDISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 322.42, ALogP 3.05, HBA 6, HBD 2, PSA 110.9, QED 0.51
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NZUPTIDAKYYKGC-WUKNDPDISA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 304.38, ALogP 2.82, HBA 5, HBD 1, PSA 88.12, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XBOAMGVRMOKHNU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.38, ALogP 4.95, HBA 3, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: NOYPYLRCIDNJJB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against human dihydrofolate reductase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.43, ALogP 2.74, HBA 8, HBD 3, PSA 117.54, QED 0.61
Compound (SMILES): Nc1ccc(-c2ccc(N)cc2)cc1
InChIKey: HFACYLZERDEVSX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 184.24, ALogP 2.52, HBA 2, HBD 2, PSA 52.04, QED 0.67
Compound (SMILES): CCCCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: OPAPDEANGWQVRT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.34, ALogP 3.14, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): c1ccc2c(CCC3CCNCC3)c[nH]c2c1
InChIKey: SADQVAVFGNTEOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vivo inhibition of uptake of 5-HT in human platelets
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 228.34, ALogP 3.1, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1
InChIKey: MFDFERRIHVXMIY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.31, ALogP 1.77, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: XSCGXQMFQXDFCW-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.43, ALogP 5.26, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): c1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
Target: Polypeptide N-acetylgalactosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q10471
Assay: Inhibition of catalytic activity of human recombinant FLAG-tagged ppGalNAcT2 expressed in HEK293T cells and using 5-FAM labelled-EA2 peptide as substrate incubated for 30 mins by HPLC-based enzyme assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIKey: NXFQHRVNIOXGAQ-YCRREMRBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.16, ALogP 0.07, HBA 6, HBD 1, PSA 118.05, QED 0.35
Compound (SMILES): CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): FC(F)(F)c1ccccc1-n1ccnc1
InChIKey: WZBWBNCQUTXYEL-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 212.17, ALogP 2.89, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
InChIKey: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/ beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1 receptor
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 290.83, ALogP 3.64, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): O=C(O)c1cccnc1
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Agonist activity at mouse GPR109a
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6