lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCOCC1)N1CCC(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: APOWQGDXINRTKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 677.73, ALogP 6.81, HBA 7, HBD 0, PSA 80.56, QED 0.19
Compound (SMILES): CCC(=O)N1CCN(c2ccc(-n3c(=O)c(C)cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: BTUUFMWSTSOSTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 621.66, ALogP 7.14, HBA 6, HBD 0, PSA 71.33, QED 0.2
Compound (SMILES): CCC(=O)N1CCN(c2ccc(-n3c(=O)cc(C)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: FGGSYTLTZADPIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 621.66, ALogP 7.14, HBA 6, HBD 0, PSA 71.33, QED 0.2
Compound (SMILES): CCC(=O)N1CCN(c2ccc(-n3c(=O)n(C)c(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: WZIOHGSMWQVWIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 638.65, ALogP 5.53, HBA 8, HBD 0, PSA 93.33, QED 0.24
Compound (SMILES): CCC(=O)N1CCN(c2ccc(N3C(=O)NCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: CEBUBTUKEMEOIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 610.64, ALogP 6.89, HBA 5, HBD 1, PSA 81.67, QED 0.24
Compound (SMILES): CCC(=O)N1CCN(c2ccc(N3C(=O)N(C)Cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: JSCOEYAJJADLEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 624.67, ALogP 7.23, HBA 5, HBD 0, PSA 72.88, QED 0.21
Compound (SMILES): CCC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: DJOPYOFATNLPBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 611.62, ALogP 7.32, HBA 6, HBD 0, PSA 78.87, QED 0.21
Compound (SMILES): CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: XMXCGERRKORXFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 593.61, ALogP 6.44, HBA 6, HBD 0, PSA 71.33, QED 0.22
Compound (SMILES): Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: KCURWTAZOZXKSJ-JBMRGDGGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)(C)NCC(O)c1ccccc1Cl.Cl
InChIKey: RSLNRVYIRDVHLY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 227.74, ALogP 2.76, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): C[N+](C)(C)CCO.[Br-]
InChIKey: JJCWKVUUIFLXNZ-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 184.08
Compound (SMILES): NCCS(=O)O
InChIKey: VVIUBCNYACGLLV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 109.15, ALogP -0.83, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CNCCc1ccc(O)c(O)c1.Cl
InChIKey: JCDRZCWRRLKLTB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): Cc1ccc(C(C)c2nc3ccccc3s2)c(C)c1
InChIKey: KDVGSNNINKOFHY-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.4, ALogP 5.06, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): NC(=O)c1cccc(OC2CCN(CC3CC3)CC2)c1
InChIKey: BHBYCNZQHBBGHS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.36, ALogP 2.04, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): COCCCOc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: YRILRJCADJPSPO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 608.61, ALogP 8.44, HBA 5, HBD 1, PSA 62.94, QED 0.14
Compound (SMILES): COC(=O)CCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: QQFXOQFROKBYDL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 606.59, ALogP 8.13, HBA 5, HBD 1, PSA 70.78, QED 0.12
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCC(=O)N(C)C)cc3C)cc2)c(Cl)c1
InChIKey: RQMAZORAJNUJBP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 619.63, ALogP 8.04, HBA 4, HBD 1, PSA 64.79, QED 0.15
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCOC(N)=O)cc3C)cc2)c(Cl)c1
InChIKey: GFHPIXQQVBFKDB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 607.58, ALogP 7.66, HBA 5, HBD 2, PSA 96.8, QED 0.15
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: QDWSBBOTCRPBCJ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 605.61, ALogP 7.7, HBA 4, HBD 2, PSA 73.58, QED 0.15
Compound (SMILES): CC(=O)NCCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: RBSDEEXLFIWXQU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 619.63, ALogP 8.09, HBA 4, HBD 2, PSA 73.58, QED 0.14
Compound (SMILES): CO[C@@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: HSSBMQXDKGERBI-MRVWCRGKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 226.28, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): CO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: HSSBMQXDKGERBI-KWCYVHTRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 226.28, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): Cl.c1ncc(N2CCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IANMNIVNKLKDLV-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 247.34, ALogP 1.81, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): CCCCNc1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: DEEWLVJOAUFORT-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 249.36, ALogP 2.42, HBA 4, HBD 2, PSA 46.18, QED 0.73
Compound (SMILES): CCN(CC)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: VEWGQBAJSVYKCZ-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 249.36, ALogP 2.06, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): C[C@](N)(CCP(=O)(O)O)C(=O)O.Cl
InChIKey: DNFXUQUECNSSJF-JEDNCBNOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.44
Compound (SMILES): Cl.NCCCCC(=O)O
InChIKey: BLOIUFYKQCCAGP-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 117.15, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Cl.Cl.NCCC(=O)NCCc1c[nH]cn1
InChIKey: ZQTUNIWBUQUKAM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 182.23, ALogP -0.58, HBA 3, HBD 3, PSA 83.8, QED 0.57
Compound (SMILES): CC(=O)NBr
InChIKey: VBTQNRFWXBXZQR-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 137.96, ALogP 0.43, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-YFKPBYRVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
InChIKey: FLIHRTYIXQVAAH-MIFCRQTHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 2622.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
InChIKey: NYZIEJQHQJQXKL-GVNOWZCZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 2650.56
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
InChIKey: OQQBJAMSZBPMME-PZMPMIOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 2678.61
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1ccccc1O
InChIKey: ZLEFYDUXMWKPSH-SOFGYWHQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometric method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXJCJWPPKSQMAS-VYIFAYBCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 764.01, ALogP 2.36, HBA 14, HBD 6, PSA 197.07, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RPQGOEFNXKEADC-OQUJSINCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 778.03, ALogP 2.6, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): C=C(C)CN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@]2(C)O)[C@@H]1O
InChIKey: KFMAUXSXTFRUNO-OQUJSINCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 776.02, ALogP 2.52, HBA 14, HBD 6, PSA 197.07, QED 0.15
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: REKKBWUXDONVMK-IYSUMYMESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 776.02, ALogP 2.36, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3(C)CC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: KOJXQWAKPSUUTB-FVUQEMGOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 790.04, ALogP 2.75, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JPAUHMANUJAQEP-IYSUMYMESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 776.02, ALogP 2.5, HBA 14, HBD 6, PSA 197.07, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3COC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AJMWCMVQIFWMQE-SDDGNQSESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 777.99, ALogP 1.35, HBA 15, HBD 6, PSA 206.3, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ZOJJWDFCKAJZQA-IONOHMGCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 790.04, ALogP 2.89, HBA 14, HBD 6, PSA 197.07, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: PXQXUQWYHUXXSF-RESWJFMMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 765.98, ALogP 0.94, HBA 15, HBD 7, PSA 217.3, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCOC)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AQALLWPXSFGOHK-VYIFAYBCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 780.01, ALogP 1.59, HBA 15, HBD 6, PSA 206.3, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: VYFXDSNSZZWHRA-VYIFAYBCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 780.01, ALogP 1.33, HBA 15, HBD 7, PSA 217.3, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: XKDBKVQGKLXZNJ-HIUAREPCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 780.01, ALogP 1.33, HBA 15, HBD 7, PSA 217.3, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: XKDBKVQGKLXZNJ-CTKUKPNDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 780.01, ALogP 1.33, HBA 15, HBD 7, PSA 217.3, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RFKAUOGLAMBBCJ-MFFUNZRRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 794.03, ALogP 1.72, HBA 15, HBD 7, PSA 217.3, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(O)CO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: PEVJOUNHMIJOTL-ZRKIZEBBSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 796.01, ALogP 0.3, HBA 16, HBD 8, PSA 237.53, QED 0.14
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCF)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: CTCMNPJAURHCEE-RESWJFMMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 767.97, ALogP 1.92, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: BNEBNLAFBOVWMJ-RESWJFMMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 764.99, ALogP 0.91, HBA 15, HBD 7, PSA 223.09, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(N)=O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: PEAHMYOHPMMSKE-CWHLHNPJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 778.98, ALogP 0.43, HBA 15, HBD 7, PSA 240.16, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JJBDVZVDCLCBBE-RESWJFMMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 749.98, ALogP 2.01, HBA 14, HBD 7, PSA 205.86, QED 0.18
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: NXTWWWPYWOEFJB-SDDGNQSESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 761.99, ALogP 2.16, HBA 14, HBD 7, PSA 205.86, QED 0.18
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C
InChIKey: ZQWRFFMVBRYQTK-VZMWOUFFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 748.01, ALogP 3.24, HBA 13, HBD 5, PSA 176.84, QED 0.23
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C
InChIKey: DCQFZFIIVRSSIM-BNMBRVKLSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 760.02, ALogP 3.39, HBA 13, HBD 5, PSA 176.84, QED 0.23
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C
InChIKey: PYMOXNMRZBDXAQ-UNXOXZEVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 764.01, ALogP 2.21, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C
InChIKey: PYMOXNMRZBDXAQ-FCSHFYAOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 764.01, ALogP 2.21, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C
InChIKey: QXIZRTNUSJQSTE-UXOHALOQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as increase of muscle contraction
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 778.03, ALogP 2.6, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): CCO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: ASHFKBMVCDTQQO-VHDGCEQUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 240.31, ALogP 2.93, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): CCCO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: IXRPDYSTGHYEBR-VNQPRFMTSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 254.33, ALogP 3.32, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): O=C(O)CNC(=O)c1ncccc1O
InChIKey: IZQMRNMMPSNPJM-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 196.16, ALogP -0.4, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): NCC(O)(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIKey: WBSMZVIMANOCNX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 265.72, ALogP 0.37, HBA 4, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21.Cl
InChIKey: HJHVRVJTYPKTHX-HTMVYDOJSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 219.33, ALogP 2, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CCCCS(=N)(=O)CCC(N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): C[N+](C)(C)CC=O.[Cl-]
InChIKey: FSKVGWXINKZUKS-UHFFFAOYSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 102.16, ALogP -0.11, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): Clc1ccc(N2C[C@H]3CC[C@@H](C2)N3)nn1
InChIKey: USXYDBGSWSSTGE-OCAPTIKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.69, ALogP 1.07, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cl.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: QZNNVYOVQUKYSC-JEDNCBNOSA-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 155.16, ALogP -0.64, HBA 3, HBD 3, PSA 92, QED 0.54
Compound (SMILES): Cl.N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
InChIKey: MXIUECLMSZYDDO-YHQNJNEESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 2678.61
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C3CN(C4=CC(=O)CC4)CC3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QGMYHJMVUGGQNO-BMIMXMDRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 596.54, ALogP 6.11, HBA 4, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@H](NCc4ccccc4)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-PQRANODCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@@H](NCc4ccccc4)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-QCCCCPFFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](NCc4ccccc4)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-JJEANDOOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](NCc4ccccc4)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-ARJQTIKYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): CC[C@@]1(O)C[C@H]2[C@H]3[C@H](c4ccc(F)cc4)[C@@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)[C@H]2C1
InChIKey: MBVUREUDPHNAAP-PJFNBIFCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 559.52, ALogP 6.49, HBA 3, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CC[C@]1(O)C[C@H]2[C@H]3[C@H](c4ccc(F)cc4)[C@@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)[C@H]2C1
InChIKey: MBVUREUDPHNAAP-WVUHNOGNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 559.52, ALogP 6.49, HBA 3, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CC(C)O[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: PNISAWOKGCKONH-VNQPRFMTSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 254.33, ALogP 3.31, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): Cn1c(C(C)(C)O)cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: NEIGGNLDCSPIJQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.91, ALogP 6.3, HBA 6, HBD 3, PSA 101.3, QED 0.29
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21
InChIKey: TWOLOZGQZKJZKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 preincubated for 120 mins in presence of ATP by AlphaScreen analysis
Measurement: IC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 445.38, ALogP 5.56, HBA 5, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCCCCc1ccccc1
InChIKey: JMGUVGDMBREFCW-JWQCQUIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 393.57, ALogP 5.6, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCCCc1ccccc1
InChIKey: CYCPZJLWKPRDTM-DNQXCXABSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.54, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: CYABHHRWQWJXOR-ZOGZNNMUSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 550.56, ALogP -2.01, HBA 11, HBD 7, PSA 196.27, QED 0.19
Compound (SMILES): Cc1s/c(=N\C(=O)C2C(C)(C)C2(C)C)n(CCO[11CH3])c1C
InChIKey: JKGIMVBQKSRTGX-DOBXWLEVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2 receptor
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 310.46, ALogP 2.92, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: NTOUFSOFCXQMKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 310.43, ALogP 4.8, HBA 5, HBD 1, PSA 61.07, QED 0.65
Compound (SMILES): O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)ccc(O)c13
InChIKey: OKGUGNHKQJGQIN-AHIWAGSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: Ki = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.34, ALogP 1.49, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CO/N=C1/C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: IBXGJPAYWMFXSF-UEEONYLUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]-oxytocin from rat oxytocin receptor expressed in CHO cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.56, ALogP 3.73, HBA 5, HBD 2, PSA 91.23, QED 0.51
Compound (SMILES): CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: OLUJSZLBWZWGJT-HGBKYHTQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]-oxytocin from rat oxytocin receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.41, ALogP 2.87, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)O
InChIKey: JPLQJVHFWVRCMD-KWBADKCTSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.49, ALogP -0.31, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=[Se])C(=O)N[C@@H](C)C(=O)O
InChIKey: MEYNFVUTVBJWPP-KWBADKCTSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 435.38
Compound (SMILES): CC(=[Se])NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: VTIURJZGHKSCOK-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 460.44
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(ccc5cn[nH]c54)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: JGKGDZNDOWVJCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.57, ALogP 5.78, HBA 5, HBD 2, PSA 82.72, QED 0.31
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC3CC(=O)NN=C43)c(-c3ccncc3)[nH]2)cc1
InChIKey: QMNCJZJFNLUSIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 492.58, ALogP 4.14, HBA 6, HBD 2, PSA 95.5, QED 0.4
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: QPLQDYDXYCUKKE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.41, ALogP 5.21, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: BFWRCRIDNKRGTD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.52, ALogP 6.44, HBA 3, HBD 2, PSA 58.14, QED 0.33
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1cc2cc(F)ccc2[nH]1
InChIKey: HTFKMKKLSFEKLE-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.95, ALogP 3.12, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc2ccccc2c1
InChIKey: UGINRQRGYNEXNI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 507.43, ALogP 3.76, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): COc1ccc(CCN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: MNTPOTAUHGJRTD-SREVYHEPSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88703
Assay: Blockade of mouse HCN2 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 24580 nM (pChEMBL 4.610000133514404)
Descriptors: MW 466.58, ALogP 3.81, HBA 6, HBD 0, PSA 60.47, QED 0.47
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccn4)c(Cl)c3)c21
InChIKey: CBJXKKXSVUMOST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 4.45, HBA 6, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccnc4)c(Cl)c3)c21
InChIKey: SJMSBWUNRHAZIS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 4.45, HBA 6, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCCc1ccccc1
InChIKey: TYKSHJPRQWJNHO-DHIUTWEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 365.52, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.5