lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)c1c(n2C)-c2n[nH]cc2CC1
InChIKey: OSDMCSZTEHKZDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.31, ALogP 2.98, HBA 2, HBD 1, PSA 33.61, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2c(nc1N)CC(C)(C)OC2.Cl
InChIKey: PFSRXTHVHMEMCN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.3, ALogP 1.69, HBA 5, HBD 1, PSA 74.44, QED 0.81
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(C(C)C)c2C)C1=O
InChIKey: RAFUWYVVLMWDPD-RIYZIHGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.44, ALogP 3.28, HBA 6, HBD 0, PSA 68.61, QED 0.62
Compound (SMILES): C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: LMFUITGIIYZKAL-RBBKRZOGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.49, ALogP 3.27, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): Cc1ccc2cc(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccco3)c(O)nc2c1C
InChIKey: RXINJSRIAITTHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.57, ALogP 2.52, HBA 10, HBD 1, PSA 105.57, QED 0.39
Compound (SMILES): COc1ccc(-c2ccnc3c(C#N)cnn23)cc1
InChIKey: LZWNTYMHBWYFOQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 250.26, ALogP 2.28, HBA 5, HBD 0, PSA 63.21, QED 0.7
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1
InChIKey: PSHIFYCLUQGQFV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.66, ALogP 4.35, HBA 5, HBD 2, PSA 77.57, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Cc2coc3ccc4ccccc4c23)n1
InChIKey: ZIOTUQFLUZEQIL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 4.47, HBA 3, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3s2)CC1
InChIKey: DWEWVZQIDSYCKM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 478.62, ALogP 4.22, HBA 7, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)cc1
InChIKey: JGZINBVBVMZUGD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.55, ALogP 5.04, HBA 6, HBD 0, PSA 57.01, QED 0.28
Compound (SMILES): CN1CCC(NCCC(c2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIKey: LRIJTMWZNPBCOZ-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 360.9, ALogP 4.68, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): C=CCNC(S)=NNc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: NUZZMJQJQOBWSI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.53, ALogP 4, HBA 5, HBD 4, PSA 82.43, QED 0.21
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: VNUOEINANDDIAN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.4, ALogP 4.51, HBA 7, HBD 1, PSA 90.25, QED 0.42
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc(CC)c1
InChIKey: SGDVKYIUXRGZPE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.44, ALogP 2.63, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc3sc4cccc(C)c4n23)cc1
InChIKey: PNLQEEOOYGAIBO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 400.53, ALogP 3.95, HBA 6, HBD 0, PSA 67.57, QED 0.51
Compound (SMILES): Nc1sc(-c2ccccc2)c(Cc2ccccc2)c1C(=O)O
InChIKey: VCTYYQCVMRVWQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.39, ALogP 4.29, HBA 3, HBD 2, PSA 63.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIKey: IQHNMKDLSRSMTI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 411.39, ALogP 2.61, HBA 6, HBD 1, PSA 121.96, QED 0.64
Compound (SMILES): NC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: ZZXQIFVWVRHFSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.94, ALogP 4.02, HBA 6, HBD 3, PSA 114.43, QED 0.37
Compound (SMILES): CCOc1ccc(N(C)c2ccc(/C=C3/SC(=S)NC3=O)cc2)cc1
InChIKey: PHAQFNIPMCUMME-SFQUDFHCSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4301 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.5, ALogP 4.34, HBA 5, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(OC)cc1
InChIKey: YDLSIOHGPTUGGM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.41, ALogP 3.21, HBA 8, HBD 1, PSA 91.16, QED 0.67
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2C)cc(OC)c1OC
InChIKey: SOWJSNJRDRGQMS-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 351.42, ALogP 3.13, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: LSOSVMXSOIGCSF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.47, ALogP 5.37, HBA 6, HBD 3, PSA 110.25, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: YEXSIMIVIJXAIC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6696.75 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.93, ALogP 4.88, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: JDHSNFFAFIVSRI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.55, ALogP 2.93, HBA 6, HBD 1, PSA 104.19, QED 0.49
Compound (SMILES): O=C(O)C(=O)O.OC(Cn1cnnc1)c1ccccc1
InChIKey: NFFRURCHKSPADQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 189.22, ALogP 1.01, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1ccco1
InChIKey: OQXWYEIXTWDOGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.8, ALogP 3.06, HBA 6, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c(OC)c1
InChIKey: DPJKQXOZVCXFDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.53, ALogP 4.56, HBA 6, HBD 2, PSA 97.75, QED 0.51
Compound (SMILES): CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1
InChIKey: PEVXRDFALRLARI-FMIVXFBMSA-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 326.78, ALogP 4.6, HBA 3, HBD 1, PSA 66.03, QED 0.66
Compound (SMILES): Cc1ccsc1/C=C1/SC(N2CC(C)OC(C)C2)=NC1=O
InChIKey: CXSCXXJSWFBCQD-AWNIVKPZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.46, ALogP 3.14, HBA 5, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)c(OC)c1
InChIKey: LVYYLTRYRCQUOE-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 391.51, ALogP 5.18, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): Brc1ccccc1C1NC(c2ccccc2)=NO1
InChIKey: WRHPNBSQUJFECI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.16, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): CN(C)c1nc(N)nc(/C(C#N)=C/C2CC3C=CC2C3)n1
InChIKey: WYFBVYZBLOGOFH-KPKJPENVSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 282.35, ALogP 1.64, HBA 6, HBD 1, PSA 91.72, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3ccccc3)CC1)CC2O
InChIKey: GUYOIYKANZNIKE-RYKNDIGVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 337.46, ALogP 4.01, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3)nc2c1
InChIKey: OQPNFPCQMIHCJI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 313.38, ALogP 3.3, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIKey: HQXKNHQWCAXRDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Binding affinity to thyroid hormone receptor in human HepG2 cells
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.44, ALogP 3.77, HBA 6, HBD 2, PSA 97.21, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: BSGWCSGMXAVYRT-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.3, ALogP 0.1, HBA 4, HBD 5, PSA 153.03, QED 0.4
Compound (SMILES): C[C@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)C1
InChIKey: SALSRQVDZRKOPL-SZHLLGMXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.98, ALogP 4.36, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)n1
InChIKey: QIWHQQDKCXSHTL-HKWRFOASSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 534.49, ALogP 4.38, HBA 5, HBD 2, PSA 87.46, QED 0.38
Compound (SMILES): C[C@@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)C1
InChIKey: SALSRQVDZRKOPL-VKZJTJHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.98, ALogP 4.36, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): C[C@@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)C1
InChIKey: WACXYFAARRFXRL-VKZJTJHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.53, ALogP 4.73, HBA 4, HBD 2, PSA 72.88, QED 0.43
Compound (SMILES): C[C@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)C1
InChIKey: WACXYFAARRFXRL-SZHLLGMXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.53, ALogP 4.73, HBA 4, HBD 2, PSA 72.88, QED 0.43
Compound (SMILES): Clc1ccccc1O[C@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Fc1ccc(F)c(CO[C@H]2CCc3ccc(N4CCNCC4)nc32)c1
InChIKey: PUSWEWCVDWRQPZ-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.39, ALogP 2.97, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Clc1ccccc1O[C@@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): C[C@@H]1CNCCN1c1ccc2c(n1)[C@@H](OCc1cc(F)ccc1F)CC2
InChIKey: YNTPOJIODZIOEU-ACJLOTCBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.42, ALogP 3.36, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Clc1ccccc1O[C@@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): c1cc2c(nc1N1CCNCC1)CCCC2
InChIKey: OHJFBSROVXQKFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 217.32, ALogP 1.37, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FTJHEEIVOBBMMC-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 366.42, ALogP 2.31, HBA 5, HBD 1, PSA 85.67, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: GZBOGFDHJAMENH-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 332.4, ALogP 2.11, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): Clc1ccccc1O[C@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Clc1ccccc1OC1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cc1ccc(F)cc1CO[C@H]1CCc2ccc(N3CCNC[C@H]3C)nc21
InChIKey: ZAZVLBZIEZHJFV-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]DOI from human 5HT2B receptor expressed in CHO cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 355.46, ALogP 3.53, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: FRVLYMWGVLAWLJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 471.53, ALogP 6.21, HBA 5, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KTISQHZPQUEIPS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 586.28, ALogP 5.71, HBA 7, HBD 2, PSA 109.5, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: HRNGMKXGIBFNBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 461.53, ALogP 2.86, HBA 8, HBD 2, PSA 104.74, QED 0.6
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: AGNQWSRFQIXLBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 1.35, HBA 8, HBD 2, PSA 104.74, QED 0.76
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: NRYFQFHSRDGWAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 399.46, ALogP 0.96, HBA 8, HBD 2, PSA 104.74, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: WTWXJMUDRHOZFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 479.52, ALogP 2.99, HBA 8, HBD 2, PSA 104.74, QED 0.58
Compound (SMILES): O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ccccc2N1
InChIKey: ZTJVEYJKWKUOKL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.36, ALogP 3.56, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc3ccnn3c1-2
InChIKey: JQVJMUZVMIBEMK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.29, ALogP 1.9, HBA 5, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc3cc(-c4ccccc4)nn3c1-2
InChIKey: JCVZSDHNGQFOMA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.39, ALogP 3.57, HBA 5, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2cnccc2N1
InChIKey: ITUGUNWECVJZLD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.35, ALogP 2.95, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): O=C1Cc2cnc3ccnn3c2-c2ncccc2N1
InChIKey: DORLTQBZDRMSDJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.25, ALogP 1.29, HBA 5, HBD 1, PSA 72.18, QED 0.65
Compound (SMILES): O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ncccc2N1
InChIKey: ILPCHNKRSJQFMS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.35, ALogP 2.95, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MHJWMIITIMUUKU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]-prazosin from alpha1B adrenergic receptor in Wistar rat liver membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RAOFVTJVOVNPMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 475.55, ALogP 3.16, HBA 8, HBD 2, PSA 104.74, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: AICHVRUESJLOEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 495.97, ALogP 3.51, HBA 8, HBD 2, PSA 104.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(F)cc1F
InChIKey: DFDWBKKKIUWMBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 497.51, ALogP 3.13, HBA 8, HBD 2, PSA 104.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: MIPSHXJPVYIDDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 491.55, ALogP 2.35, HBA 9, HBD 3, PSA 124.97, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc3ncnn3c1-2
InChIKey: RQBYJKUVCSEATB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.28, ALogP 1.29, HBA 6, HBD 1, PSA 81.41, QED 0.73
Compound (SMILES): O=C1Cc2cnc3ncnn3c2-c2ncccc2N1
InChIKey: RKYGSKBRBRXTNU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.24, ALogP 0.68, HBA 6, HBD 1, PSA 85.07, QED 0.64
Compound (SMILES): O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2ccccc2N1
InChIKey: YYPQQBSQLJLDHR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.27, ALogP 0.77, HBA 4, HBD 3, PSA 107.71, QED 0.57
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1ccccc1NC(=O)C3
InChIKey: DCTSRNCETNCNSR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 0.79, HBA 6, HBD 1, PSA 85.99, QED 0.66
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cc3c(=O)[nH]c(=O)[nH]c3nc1-2
InChIKey: MABGUQGQPIYNNB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.3, ALogP 0.78, HBA 5, HBD 3, PSA 116.94, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: YLQMVIRZBOJBCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 482.54, ALogP 5.78, HBA 5, HBD 4, PSA 116.83, QED 0.25
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(OS(N)(=O)=O)c(Cl)c1
InChIKey: ZUTFDMVDCHXOFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by colorimetric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: WFCBAWWBMPFNRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.86, ALogP 3.24, HBA 5, HBD 0, PSA 37.19, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: RGVKBHWXKPSTNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 505.58, ALogP 2.39, HBA 9, HBD 3, PSA 124.97, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccs1
InChIKey: IJAVTPLMQUWYCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 467.56, ALogP 2.92, HBA 9, HBD 2, PSA 104.74, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccnc1
InChIKey: LWSJQJQMKYBWTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.51, ALogP 2.25, HBA 9, HBD 2, PSA 117.63, QED 0.59
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FVOXAVYMKTXHTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.51, ALogP 2.25, HBA 9, HBD 2, PSA 117.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cc3c(=O)n(C)c(=O)n(C)c3nc1-2
InChIKey: FTIKXKPOYVUJHY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 0.8, HBA 7, HBD 1, PSA 95.22, QED 0.7
Compound (SMILES): O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2cnccc2N1
InChIKey: RFPRGIADDZBQOK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 0.17, HBA 5, HBD 3, PSA 120.6, QED 0.55
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1cnccc1NC(=O)C3
InChIKey: PQTGBRHHAQAHFT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 0.19, HBA 7, HBD 1, PSA 98.88, QED 0.64
Compound (SMILES): O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2ncccc2N1
InChIKey: CKCJYQIHWMMOMR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 0.17, HBA 5, HBD 3, PSA 120.6, QED 0.55
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1ncccc1NC(=O)C3
InChIKey: LETMVVXGKMZTGX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 0.19, HBA 7, HBD 1, PSA 98.88, QED 0.64
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3)nc2-c2ccccc2N1
InChIKey: IAKSXYZIQGVUIF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.34, ALogP 3.38, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): OC[C@@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: ZGPLGLWQWPXKAN-YGOYTEALSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 258.15, ALogP 2.07, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): OC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: ZGPLGLWQWPXKAN-HOTUBEGUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 258.15, ALogP 2.07, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1CN1CCCCC1
InChIKey: KGIFCCDXPXCPKK-LEWJYISDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 1 hr by Western blot
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.38, ALogP 4.33, HBA 6, HBD 2, PSA 82.68, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KAVYNTVJFQWLDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 1 hr by Western blot
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.31, ALogP 5.15, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KHWGVPOXFZQODO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 1 hr by Western blot
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.3, ALogP 5.29, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): O=C(COc1c(F)c(F)c(F)c(F)c1F)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MIODRZONQPVCRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 8 hrs by Western blot
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 539.26, ALogP 5.85, HBA 5, HBD 2, PSA 76.14, QED 0.18
Compound (SMILES): COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC
InChIKey: JQTVGMOPYOBVAL-ALFKQNEGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-XL by isothermal titration calorimetry
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)cc1OC
InChIKey: WFBYCFBFDTYHFO-YTLMXASBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human Mcl1 by isothermal titration calorimetry
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccnnc1
InChIKey: BWAPBAYGNOERHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.5, ALogP 1.65, HBA 10, HBD 2, PSA 130.52, QED 0.58
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: HRRNDHFMTPCCMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.56, ALogP 2.64, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: ZXONVJJRRBXWDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 505.54, ALogP 2.55, HBA 9, HBD 3, PSA 142.04, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: DTJDTFBMPVOAPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 518.58, ALogP 2.22, HBA 9, HBD 3, PSA 133.84, QED 0.45
Compound (SMILES): CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: QDYDLDKGDBEEOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 575.67, ALogP 2.15, HBA 10, HBD 3, PSA 137.08, QED 0.35
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccccc2N1
InChIKey: WTINBRGDWRUTBK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.23, ALogP 3.99, HBA 4, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIKey: NNGKQEUOVPXDNB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 3.39, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccccc2N1
InChIKey: OROJQWVRCGJACT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.78, ALogP 4.04, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C1Cc2cnc(Nc3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2N1
InChIKey: FGDNDXCDDSSOBV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 347.33, ALogP 3.29, HBA 6, HBD 2, PSA 110.05, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIKey: OLCKDNOSPFOVAT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.69, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-OUJBWJOFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 272.17, ALogP 2.73, HBA 2, HBD 1, PSA 21.26, QED 0.91