lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O
InChIKey: HVRPIHVDCLVETM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.73, ALogP 2.91, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(Cl)c(Cl)c2Cl)n[nH]1
InChIKey: NQORNRXANZIMLI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 334.59, ALogP 2.76, HBA 3, HBD 3, PSA 78.01, QED 0.75
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIKey: LACLXLZSEHMSBB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.47, ALogP 3.77, HBA 6, HBD 3, PSA 146.04, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIKey: KZRHRPKYHRQAHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.4, ALogP 3.41, HBA 6, HBD 3, PSA 155.27, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIKey: RQSLTVUOPFHVJT-QXMHVHEDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 378.39, ALogP 0.77, HBA 6, HBD 2, PSA 115.22, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: HVPAIQVFVDQDHF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 525.39, ALogP 7.5, HBA 7, HBD 2, PSA 65.97, QED 0.28
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1C(=O)O
InChIKey: PTLGOOWEAHEWJQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.25, ALogP 2, HBA 5, HBD 2, PSA 92.43, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCCC1
InChIKey: UWJPJMSBKPGVAN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.46, ALogP 1.02, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3CCCCC3)c(Cl)c2)cc1
InChIKey: VIGPRBKXNBKOQK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.95, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)Nc1ccccc1
InChIKey: NLOPQWIRDMJABG-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.45, ALogP 2.66, HBA 4, HBD 2, PSA 87.74, QED 0.86
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(Cl)c3)c2n1
InChIKey: JIVWIVUKEAZKOR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 326.75, ALogP 2.77, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1ccccc1Cn1nnc2c(-c3ccco3)nc(N)nc21
InChIKey: ZEXBXLMNEHIVEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 306.33, ALogP 2.42, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: WCUNHKUZDFUTSU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 306.33, ALogP 2.42, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: UXIUTMGDEVKDJT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 360.3, ALogP 3.13, HBA 7, HBD 1, PSA 95.65, QED 0.6
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cnccn3)c2n1
InChIKey: FRFPRBCBRLNPQZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 294.28, ALogP 0.9, HBA 9, HBD 1, PSA 121.43, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccco3)c2n1
InChIKey: OVDWDWNLTFDKGD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 282.26, ALogP 1.7, HBA 8, HBD 1, PSA 108.79, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccs3)c2n1
InChIKey: URQCXSCOCFANSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 298.33, ALogP 2.17, HBA 8, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccsc3)c2n1
InChIKey: CPCWPQDPUNDLNA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 298.33, ALogP 2.17, HBA 8, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3N)c2n1
InChIKey: PEIDZPBLLQLXTN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 307.32, ALogP 1.69, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): O=C(O)Cc1cc(S(=O)(=O)c2ccc(Sc3ccc(C(=O)O)cc3)cc2)ccc1C(=O)O
InChIKey: VFPHZBGPKAROOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.5, ALogP 3.69, HBA 6, HBD 3, PSA 146.04, QED 0.45
Compound (SMILES): O=C(O)CCn1c(=S)n(CCC(=O)O)c2ccccc21
InChIKey: MZZWYKPKOLXPHO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.33, ALogP 2.12, HBA 5, HBD 2, PSA 84.46, QED 0.8
Compound (SMILES): Cc1cc(C(=O)O)c(CSCc2cc(C(=O)O)oc2C)o1
InChIKey: RXIUWANGZARSBV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIKey: BJKJQMFIKYKMMU-SEYXRHQNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.41, ALogP 1.16, HBA 6, HBD 2, PSA 115.22, QED 0.57
Compound (SMILES): Cc1oc(CSCCSCc2cc(C(=O)O)c(C)o2)cc1C(=O)O
InChIKey: YBAGYLWUKHBFTF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.45, ALogP 4.05, HBA 6, HBD 2, PSA 100.88, QED 0.64
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCCC(c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)c1
InChIKey: LDIVAESONBPBBN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 528.98, ALogP 2.9, HBA 9, HBD 2, PSA 151.4, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)n2)cc1
InChIKey: HNLUUWPEPLPVHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.52, ALogP 3.07, HBA 7, HBD 1, PSA 116.84, QED 0.6
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1
InChIKey: UJNCDCNAKQUXAW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.44, ALogP 1.7, HBA 7, HBD 3, PSA 138.35, QED 0.63
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: RAXRAURQKQCJIS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.37, ALogP 2.19, HBA 6, HBD 2, PSA 109.25, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)NCC(C)(C)CNC1=NS(=O)(=O)c2ccccc21
InChIKey: KGENKERBCWQBSH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.49, ALogP 2.19, HBA 5, HBD 2, PSA 96.86, QED 0.77
Compound (SMILES): C=CCN1C(=O)C(Cc2ccccc2)S/C1=N/c1ccc(C(=O)O)cc1
InChIKey: ABIJCMVYPICPRH-QZQOTICOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 366.44, ALogP 3.75, HBA 4, HBD 1, PSA 69.97, QED 0.79
Compound (SMILES): CCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: SVSJUNZYYITEBY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.43, ALogP 3.13, HBA 5, HBD 1, PSA 83.91, QED 0.71
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1
InChIKey: IHEAIFLGUWGGEJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.55, ALogP 2.85, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1
InChIKey: UKQYVXYCMJEBRU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 486.5, ALogP 2.82, HBA 8, HBD 1, PSA 114.1, QED 0.46
Compound (SMILES): Nc1nc(-c2ccco2)c2nn[nH]c2n1
InChIKey: WNLHTRPMOARHIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 202.18, ALogP 0.59, HBA 6, HBD 2, PSA 106.51, QED 0.6
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: BNLXLVWITDZVIM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.29, ALogP 2.25, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)o1
InChIKey: ZTAHTOOYAQNJRV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.32, ALogP 2.56, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2cc[nH]n2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: GOWVUTAYJUJMJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1778 nM (pChEMBL 5.75)
Descriptors: MW 310.3, ALogP 1.38, HBA 7, HBD 2, PSA 111.19, QED 0.59
Compound (SMILES): Nc1nc(-c2nccs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: IZQQVCLSEFCBFN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 327.35, ALogP 2.11, HBA 8, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): COc1ccccc1Cn1nnc2c(-c3ccco3)nc(N)nc21
InChIKey: BBLIPTCQCVIILX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 322.33, ALogP 2.12, HBA 8, HBD 1, PSA 104.88, QED 0.61
Compound (SMILES): COc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: AOXADOPTSUIEGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.33, ALogP 2.12, HBA 8, HBD 1, PSA 104.88, QED 0.61
Compound (SMILES): N#Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: LMKCBJGIOMTJNM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.31, ALogP 1.98, HBA 8, HBD 1, PSA 119.44, QED 0.61
Compound (SMILES): N#Cc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: WIHSJLOSNYAKOB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.31, ALogP 1.98, HBA 8, HBD 1, PSA 119.44, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3[N+](=O)[O-])c2n1
InChIKey: RPESVFFSTNXZGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.3, ALogP 2.02, HBA 9, HBD 1, PSA 138.79, QED 0.44
Compound (SMILES): Nc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: YHYOCBNJVOUOHL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.32, ALogP 1.69, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: PLFGEAYNLHZLDP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 307.32, ALogP 1.69, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): NCc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: OCXRYSQGQKZANZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 321.34, ALogP 1.57, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c(F)c1
InChIKey: YSVWVOXTRYQTHL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 325.31, ALogP 1.83, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(F)c3)c2n1
InChIKey: HQQSMDYDRILQNC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 325.31, ALogP 1.83, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: HQSBCDPYXDGTCL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 321.34, ALogP 2, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: SNTCRRMCALVGNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 346.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIKey: IVGKSFUEBSXSAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): COc1ccc(C(Cn2ccnc2)Sc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RUUOJGYNYNPAKU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 379.31, ALogP 5.73, HBA 4, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): Oc1cc2c(cc1C(c1ccc3c(c1)OCO3)n1ccnc1)OCO2
InChIKey: SADZUGZPRKRGTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 338.32, ALogP 2.68, HBA 7, HBD 1, PSA 74.97, QED 0.79
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(F)cc1)n1ccnc1)OCO2
InChIKey: WOTHQAYNAPHLDM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 312.3, ALogP 3.09, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(CN)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: VAZFEYPFKDVWTR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 550.73, ALogP 3.3, HBA 6, HBD 3, PSA 127.75, QED 0.34
Compound (SMILES): O=C(NCCO)c1cc(-c2cc(F)c(F)cc2F)n[nH]1
InChIKey: VWSXBQMMZOALNE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 285.22, ALogP 1.22, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(F)cc2F)n[nH]1
InChIKey: BDBCAAMLGLZIMS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 267.24, ALogP 1.08, HBA 3, HBD 3, PSA 78.01, QED 0.78
Compound (SMILES): CNCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: XFBCITOTFIMYEP-BTQNPOSSSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 333.26, ALogP 5.22, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: WQRNAUKHCRQACW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 539.41, ALogP 7.89, HBA 7, HBD 2, PSA 65.97, QED 0.27
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: VTJQJHRTJJODCI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 541.39, ALogP 6.74, HBA 8, HBD 2, PSA 75.2, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: KOKWUMJGDGLYBY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.4, ALogP 6.31, HBA 8, HBD 3, PSA 78, QED 0.27
Compound (SMILES): CC(C)N1CCN(c2nc(Nc3ccc(C(F)(F)F)cc3)c3nc(Nc4c(Cl)cccc4Cl)sc3n2)CC1
InChIKey: HQZDRXPOOGVWGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 582.48, ALogP 7.43, HBA 8, HBD 2, PSA 69.21, QED 0.25
Compound (SMILES): CCCCCCc1ccc(O)cc1O
InChIKey: WFJIVOKAWHGMBH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 194.27, ALogP 3.22, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIKey: ZVRPHGZPZLMEPV-PIKZIKFNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 485.52, ALogP 4.16, HBA 5, HBD 3, PSA 114.54, QED 0.26
Compound (SMILES): Cc1nc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)Nc1ccccc1
InChIKey: WABDTDYVRBXZKB-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.47, ALogP 3.21, HBA 4, HBD 2, PSA 91.4, QED 0.86
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4F)no3)ccc21
InChIKey: BVIHFTLHUNNBFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C3(S(=O)(=O)c4ccccc4)CC3)ccc21
InChIKey: YHKPMVCCUDABBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.52, ALogP 4.76, HBA 4, HBD 1, PSA 68.17, QED 0.51
Compound (SMILES): NC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: QAIGLWIBJKERDJ-IEBWSBKVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538, ALogP 4.98, HBA 8, HBD 3, PSA 111.39, QED 0.3
Compound (SMILES): CNC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: XNBMKLASHVMECR-UYAOXDASSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.03, ALogP 5.24, HBA 8, HBD 3, PSA 97.4, QED 0.28
Compound (SMILES): CCNC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-TZIWHRDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CNCC[C@@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: ZAQWLTCPVRBBIN-UNTBIKODSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 281.42, ALogP 4.64, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNCC[C@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: ZAQWLTCPVRBBIN-LMOVPXPDSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 281.42, ALogP 4.64, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNCCC[C@@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: RWMJVKUVPIHLMV-GMUIIQOCSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.45, ALogP 5.03, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CNCCC[C@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: RWMJVKUVPIHLMV-FERBBOLQSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.45, ALogP 5.03, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CNCC[C@@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: MASIZGXZLCEQNH-PFEQFJNWSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 270.4, ALogP 3.97, HBA 2, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CN(C)c1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: YVRFHLUDZODOSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 499.35, ALogP 6.97, HBA 7, HBD 2, PSA 65.97, QED 0.31
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: WBHMKZSJKQEZCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 527.4, ALogP 7.75, HBA 7, HBD 2, PSA 65.97, QED 0.26
Compound (SMILES): COCCN(C)c1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: RCUUHNSOUTVMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 543.4, ALogP 6.98, HBA 8, HBD 2, PSA 75.2, QED 0.25
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: FFBBIJYCAUUUNB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.38, ALogP 7.72, HBA 7, HBD 3, PSA 74.76, QED 0.25
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OC(C)=O)C[C@H]3N(C)CC2
InChIKey: LDYRKVDHSYMRQS-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat forebrain
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 323.39, ALogP 3.37, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3
InChIKey: ICIICPHBNXIOKJ-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat forebrain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 4.15, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)C1(S(=O)(=O)c2ccccc2)CC1
InChIKey: CIRBQXLJJUZWJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 3.18, HBA 4, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: LNCMFMCGLMCQRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.43, ALogP 4.44, HBA 4, HBD 1, PSA 76.13, QED 0.67
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: CDMGPDPGOOJHDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.87, ALogP 5.1, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1Cl
InChIKey: UOCDLBUTXSBARO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 4.22, HBA 4, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(C)C(=O)Nc2cnc3ccccc3c2)c(Cl)c1
InChIKey: RAEOAJBOVOPUDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.9, ALogP 4.09, HBA 5, HBD 1, PSA 85.36, QED 0.67
Compound (SMILES): Cc1oc(C)c(C(=O)O)c1COc1ccccc1C(=O)O
InChIKey: XBEWKMLRXDLXCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 2.87, HBA 4, HBD 2, PSA 96.97, QED 0.88
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S
InChIKey: YYSBLZVXTCMYQK-NTUHNPAUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 2.93, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): O=C(O)Cn1c(CCCCc2nc3ccccc3n2CC(=O)O)nc2ccccc21
InChIKey: IXOTYZBGMPXQDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 3.12, HBA 6, HBD 2, PSA 110.24, QED 0.41
Compound (SMILES): Nc1ncnc2[nH]c(SCCC(=O)O)nc12
InChIKey: NCFCRBQEUIJUNG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.26, ALogP 0.5, HBA 6, HBD 3, PSA 117.78, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1
InChIKey: PCXIOEHMINECRC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.31, ALogP 2.57, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC(=O)O
InChIKey: HSGWFJNNFBQUEX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.28, ALogP 2.4, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): Cc1ccc(OCc2ccoc2C(=O)O)cc1C
InChIKey: JWVMSZBUUVSMRB-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.26, ALogP 3.17, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): O=C(O)c1oc2ccccc2c1CSc1ccccn1
InChIKey: JDVVQJAUTRWEIF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 285.32, ALogP 3.82, HBA 4, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): Cc1oc(CSCC2CCCO2)cc1C(=O)O
InChIKey: GBNFJRLLOAGPHB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.32, ALogP 2.7, HBA 4, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): CN(C)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-TZIWHRDSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): CCN(CC)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: GWKMIVYJIGCSBU-FYYLOGMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 594.11, ALogP 6.37, HBA 8, HBD 2, PSA 88.61, QED 0.23
Compound (SMILES): CCN(C)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: OQGBHQFXDSBPBX-IFMALSPDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 580.09, ALogP 5.98, HBA 8, HBD 2, PSA 88.61, QED 0.26
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCCC1
InChIKey: UWADRORTXGMUIP-FYYLOGMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 592.1, ALogP 6.12, HBA 8, HBD 2, PSA 88.61, QED 0.26
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCNCC1
InChIKey: QHVIPDJZOQGJIA-FYYLOGMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.11, ALogP 4.93, HBA 9, HBD 3, PSA 100.64, QED 0.27
Compound (SMILES): CS(=O)(=O)CCNC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: NWDMCJXGXJGDKM-IFMALSPDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 644.15, ALogP 4.66, HBA 10, HBD 3, PSA 131.54, QED 0.22
Compound (SMILES): CCNC(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-FPOVZHCZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CNCC[C@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: MASIZGXZLCEQNH-UQKRIMTDSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 270.4, ALogP 3.97, HBA 2, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CNCCC[C@@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: CQHBBZGQUQARNW-XFULWGLBSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.43, ALogP 4.36, HBA 2, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CNCCC[C@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: CQHBBZGQUQARNW-RSAXXLAASA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 284.43, ALogP 4.36, HBA 2, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: WFCLGQYTWDIDRQ-LMOVPXPDSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 344.29, ALogP 5.89, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CNCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: WFCLGQYTWDIDRQ-UNTBIKODSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 344.29, ALogP 5.89, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CNCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: HTZDWZHFNVWRIK-FERBBOLQSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.31, ALogP 6.28, HBA 1, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CC(C)CNc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: KXBDRWINDHCJDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.4, ALogP 7.97, HBA 7, HBD 3, PSA 74.76, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NCC3CC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: PJCDQGSJFWIYNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.39, ALogP 7.72, HBA 7, HBD 3, PSA 74.76, QED 0.23