lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Ic1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: GXWFZOVGPDNGFD-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 422.27, ALogP 6.02, HBA 1, HBD 1, PSA 28.68, QED 0.4
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIKey: XLFCALNXTMORLB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.56, ALogP 3.26, HBA 5, HBD 2, PSA 87.2, QED 0.5
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OCc1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2
InChIKey: YIHHIHHLBKORMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.15, ALogP 7.55, HBA 3, HBD 2, PSA 67.43, QED 0.19
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIKey: BNWDCORQSCAUDF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.59, ALogP 3.13, HBA 6, HBD 2, PSA 96.43, QED 0.46
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OCc1cccc2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIKey: JGZXXZODNQCHGR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 532.77, ALogP 8.05, HBA 3, HBD 2, PSA 67.43, QED 0.18
Compound (SMILES): CCNC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: JNFCBCJPDMSRSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.65, ALogP 5.29, HBA 2, HBD 3, PSA 70.23, QED 0.33
Compound (SMILES): CN(C)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: LTGRDWFVGBZDIR-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 7949 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.44, ALogP 5.48, HBA 2, HBD 1, PSA 31.92, QED 0.53
Compound (SMILES): Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: JMBUODONIOAHPZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 312.37, ALogP 5.12, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1
InChIKey: LAMNZJRTWLWIOA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.01, ALogP 3.78, HBA 5, HBD 2, PSA 87.2, QED 0.48
Compound (SMILES): CC(C)NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: JMTHEQXHYJDASB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.68, ALogP 5.68, HBA 2, HBD 3, PSA 70.23, QED 0.31
Compound (SMILES): CS(=O)(=O)NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HQNFHCGDZPZFIC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.69, ALogP 4.23, HBA 4, HBD 3, PSA 104.37, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: PMBIPEVLFRAOBR-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.4, ALogP 5.72, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: SNFCQJAJPFWBDJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 326.4, ALogP 5.42, HBA 2, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
InChIKey: CPHGOBGXZQKCKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: PRICKWSOIKQPFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 483.01, ALogP 3.78, HBA 5, HBD 2, PSA 87.2, QED 0.48
Compound (SMILES): COCC[C@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: GQXPQLZHUYKTKG-GOSISDBHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human kidney NEP at pH 7
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 389.49, ALogP 2.32, HBA 4, HBD 3, PSA 95.86, QED 0.6
Compound (SMILES): COCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIKey: UOGBJRPKRSUJRU-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human kidney NEP at pH 7
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 395.93, ALogP 4.08, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1ccccc1
InChIKey: XDKZHASGQMWGOM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.76, ALogP 5.66, HBA 4, HBD 3, PSA 104.37, QED 0.25
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: WBDSXISQIHMTGL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.3, ALogP 4.05, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): COCC[C@H](CC1(C(=O)N[C@@H]2C[C@H]2c2ccc(OC)cc2)CCCC1)C(=O)O
InChIKey: WAFMGROHMCCENJ-NZSAHSFTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human kidney NEP at pH 7
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 389.49, ALogP 3.36, HBA 4, HBD 2, PSA 84.86, QED 0.64
Compound (SMILES): COCC[C@H](CC1(C(=O)NCCCc2ccc(F)cc2)CCCC1)C(=O)O
InChIKey: MPWCDZKWKGSZCI-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human kidney NEP at pH 7
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 379.47, ALogP 3.56, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): CCCCCCCCC(NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: GCBZVCHTUVZTEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 561.85, ALogP 7.48, HBA 3, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CCCCCCCC(NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NMTXOQXUAKZDCP-VIPHMSSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 708.98, ALogP 3.92, HBA 8, HBD 8, PSA 189.48, QED 0.07
Compound (SMILES): O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NCC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KOPVCIHOPCJPSK-NDAXTYJUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 610.79, ALogP 1.19, HBA 8, HBD 8, PSA 189.48, QED 0.11
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: IWAHUQRZIUVMSG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 454.96, ALogP 3, HBA 5, HBD 2, PSA 87.2, QED 0.54
Compound (SMILES): CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: NBSBUIQBEPROBM-GIICLEHTSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Inhibition of Saccharomyces cerevisiae (baker's yeast) alpha-glucosidase using p-nitrophenyl glucopyranoside as substrate preincubated for 30 min before substrate addition measured after 1 hr by spectrophotometric analysis
Measurement: IC50 = 17090 nM (pChEMBL 4.769999980926514)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: CAHGCLMLTWQZNJ-BQNIITSRSA-N
Target: Alpha-crystallin B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02511
Assay: Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cells incubated for 6 to 8 hrs by fluorescence microscopy relative to untreated control
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.73, ALogP 8.48, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2c(=O)n(C3CCCCC3)c(=O)[nH]c2c1
InChIKey: WXNSVKDSCUFCFJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.48, ALogP 2.02, HBA 5, HBD 2, PSA 87.2, QED 0.83
Compound (SMILES): COC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LPMYMQCMDMYOIV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.61, ALogP 5.33, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LKKXBMNQCDPZQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.64, ALogP 5.72, HBA 3, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): Clc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: NSWNXQGJAPQOID-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: ZEUHFQLWVSUWRF-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 341.37, ALogP 5.32, HBA 3, HBD 1, PSA 71.82, QED 0.4
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIKey: PZWCCKJQEJQZAW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.53, ALogP 2.87, HBA 5, HBD 2, PSA 87.2, QED 0.54
Compound (SMILES): CCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NXGNORLTGJZGBQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.67, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.24
Compound (SMILES): C=CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GQVANDSSNAAGEB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.65, ALogP 5.88, HBA 3, HBD 2, PSA 67.43, QED 0.19
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: IKZDMJSZEMDIMC-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 312.37, ALogP 5.12, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: XTCDAFDLXUGDRR-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.4, ALogP 5.72, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): C#CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: SNVHWMYMDCZJJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.63, ALogP 5.33, HBA 3, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): CC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: PLYDUKKPAOVOGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.67, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(C3CCCCC3)c(=O)[nH]c2c1
InChIKey: CVIIPJUPHIOKNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 426.56, ALogP 3.19, HBA 5, HBD 2, PSA 87.2, QED 0.69
Compound (SMILES): CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LVDWKYLLAAFQOW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): CCC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DCVGIVBKUXTIDT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: ITVOIJZUSZICMF-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 341.37, ALogP 5.32, HBA 3, HBD 1, PSA 71.82, QED 0.4
Compound (SMILES): Fc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: WAWIIKAKESUSCT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 321.4, ALogP 4.06, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Fc1cccc(F)c1CN1CCC(Nc2cccc3cnccc23)C1
InChIKey: MHCQGPSBRNOVHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 4.2, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CC(CCN(C)C)c1ccc2ccccc2c1
InChIKey: BNGSHTBTTWQXLD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 227.35, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(CCN(C)C)c1cccc2ccccc12
InChIKey: VSHCVDNCTJJPDK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 227.35, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(CCN(C)C)c1ccc2cc(O)ccc2c1
InChIKey: DMMVIFXRTCFPHZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 243.35, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1cc(N(C)CCCN(C)C)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1
InChIKey: HBCWMRWOZSFMJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 493.61, ALogP 3.01, HBA 7, HBD 2, PSA 90.14, QED 0.47
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1
InChIKey: PSAOLCBZHAWXPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 477.57, ALogP 2.38, HBA 7, HBD 2, PSA 90.14, QED 0.58
Compound (SMILES): Nc1ccccc1CN1CCC(Nc2cccc3cnccc23)C1
InChIKey: SJTKRBIZVLFYPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.42, ALogP 3.5, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Nc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIKey: KDILGLNJDNVPLP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.42, ALogP 3.5, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): COc1ccc2cc(C(C)CCN(C)C)ccc2c1
InChIKey: IPRMMOIYEIKARW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 257.38, ALogP 3.9, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(CCN(C)C)c1ccc(-c2ccccc2)cc1
InChIKey: CNPHYPDTPHMJKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 253.39, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C/C(=C\CN(C)Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: WRCRGPRGCLPRGF-NBVRZTHBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 7.88 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.43, ALogP 5.38, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1
InChIKey: AFCMDDRJDJOMFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 479.58, ALogP 2.62, HBA 7, HBD 2, PSA 90.14, QED 0.51
Compound (SMILES): COc1cc(N2CC[C@@H](N(C)C)C2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1
InChIKey: CYIRKLFDCHLBJQ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 491.59, ALogP 2.77, HBA 7, HBD 2, PSA 90.14, QED 0.55
Compound (SMILES): Nc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: PGURUUZUUGMTJC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.42, ALogP 3.5, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Nc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIKey: KDILGLNJDNVPLP-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 3.5, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): C/C(=C\CN(C)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: ZVKDIOGGFOIXPC-LVZFUZTISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 327.47, ALogP 5.89, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CC(CCN(C)Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: BOUCAKBQBRUISU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 303.45, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COc1cc(N2CC[C@H](N(C)C)C2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1
InChIKey: CYIRKLFDCHLBJQ-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 491.59, ALogP 2.77, HBA 7, HBD 2, PSA 90.14, QED 0.55
Compound (SMILES): Nc1cccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)c1
InChIKey: KDILGLNJDNVPLP-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.42, ALogP 3.5, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: KJYVCGYIKICZEW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 499.08, ALogP 5.15, HBA 5, HBD 2, PSA 70.13, QED 0.33
Compound (SMILES): CC(CCN(C)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: NGVZNUKOMGCFRY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 329.49, ALogP 5.98, HBA 1, HBD 0, PSA 3.24, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIKey: BZMXPSQKENOGDN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): CCN1CCC(N(CC)c2cc(OC)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c23)C1
InChIKey: QGPQKWYMNWOLLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.65, ALogP 3.55, HBA 7, HBD 2, PSA 90.14, QED 0.47
Compound (SMILES): O=C(O)c1ccc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: VQXUYDXXVMFWJJ-WGDLNXRISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 436.46, ALogP 2.51, HBA 6, HBD 2, PSA 142.88, QED 0.64
Compound (SMILES): COc1cc(N(C)C2CCN(C)C2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1
InChIKey: CCKNGITYOWMMON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 491.59, ALogP 2.77, HBA 7, HBD 2, PSA 90.14, QED 0.55
Compound (SMILES): CN1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c23)CC1
InChIKey: DCLJCEMLLBKMNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 465.53, ALogP 2.51, HBA 6, HBD 2, PSA 80.91, QED 0.62
Compound (SMILES): O=S(=O)(CCc1ccc(O)c(O)c1)CS(=O)(=O)CCc1ccc(O)c(O)c1
InChIKey: OHJIAKGUVSSPGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.47, ALogP 1.08, HBA 8, HBD 4, PSA 149.2, QED 0.47
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2nc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(N(C)C)c2c1
InChIKey: TVVMFPCZWFJVGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 504.64, ALogP 3.15, HBA 8, HBD 1, PSA 73.41, QED 0.55
Compound (SMILES): CNc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c(N3CCN(C)CC3)cc(OC)cc12
InChIKey: SLPCESKZSKOAHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.61, ALogP 3.13, HBA 8, HBD 2, PSA 82.2, QED 0.55
Compound (SMILES): COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c(N3CCN(C)CC3)cc(F)cc12
InChIKey: IXZBMAVJNJWLBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.56, ALogP 3.22, HBA 7, HBD 1, PSA 70.17, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: SKHGMFMQGDUNDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 329.38, ALogP 2.53, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): O=S(=O)(/C=C/c1cc(F)c(F)c(F)c1)CS(=O)(=O)/C=C/c1cc(F)c(F)c(F)c1
InChIKey: TXPAMWKPVOVSMS-ZPUQHVIOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.38, ALogP 3.95, HBA 4, HBD 0, PSA 68.28, QED 0.49
Compound (SMILES): O=S(=O)(/C=C/c1ccc2[nH]ccc2c1)CS(=O)(=O)/C=C/c1ccc2[nH]ccc2c1
InChIKey: USOFREYFBCDHMD-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 4.08, HBA 4, HBD 2, PSA 99.86, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: CVOXRVGZXCVEIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 2.66, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=C(c3ccc(Cl)cc3)C(=O)OC2)cc1
InChIKey: RGQBWWUZZZBQLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 363.82, ALogP 3.18, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1
InChIKey: WMMJLFPTJTUTDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.27, ALogP 3.29, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)CS(=O)(=O)/C=C/c1ccccc1
InChIKey: JDCXFKQDDVQXED-PHEQNACWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.12, HBA 4, HBD 0, PSA 68.28, QED 0.8
Compound (SMILES): Cc1ccc(C2=C(c3ccc(NS(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: RMEOJVZFGHGZJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.4, ALogP 2.83, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): COc1ccc(C2=C(c3ccc(NS(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: GUJMAVDSPAQSHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.4, ALogP 2.53, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC
InChIKey: CWRACEFPLPGQTB-KQQUZDAGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 626.34, ALogP 4.67, HBA 8, HBD 0, PSA 105.2, QED 0.37
Compound (SMILES): O=S(=O)(CCc1ccccc1)CS(=O)(=O)CCc1ccccc1
InChIKey: NNMHIDREBLVABS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 2.26, HBA 4, HBD 0, PSA 68.28, QED 0.73
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1OCc1ccccc1)CS(=O)(=O)/C=C/c1ccccc1OCc1ccccc1
InChIKey: MMNMEJMLOUCHGP-FLFKKZLDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.69, ALogP 6.27, HBA 6, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): O=S(=O)(/C=C/c1cc(Cl)ccc1Cl)CS(=O)(=O)/C=C/c1cc(Cl)ccc1Cl
InChIKey: LDLIRJOFZHTDFE-KQQUZDAGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.23, ALogP 5.73, HBA 4, HBD 0, PSA 68.28, QED 0.52
Compound (SMILES): O=S(=O)(/C=C/c1ccc2c(c1)OCCO2)CS(=O)(=O)/C=C/c1ccc2c(c1)OCCO2
InChIKey: UNJDARAPEXSXAA-YDWXAUTNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.52, ALogP 2.66, HBA 8, HBD 0, PSA 105.2, QED 0.64
Compound (SMILES): COc1ccc(Br)cc1/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c1cc(Br)ccc1OC
InChIKey: UBKAHCQOBKANOO-FIFLTTCUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.29, ALogP 4.66, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: VJRGAGPCQUZOLU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 426.9, ALogP 2.22, HBA 5, HBD 2, PSA 87.2, QED 0.63
Compound (SMILES): CN(C)CCCC(C)(O)c1ccc2ccccc2c1
InChIKey: XQPSGEUAMVIMLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 257.38, ALogP 3.39, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C/C(=C\CN(C)C)c1ccc2ccccc2c1
InChIKey: LWGMCORHSBTRFQ-JLHYYAGUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 225.33, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C/C(=C\CN(C)C)c1cccc2ccccc12
InChIKey: FJCQUALKJAKPEJ-ACCUITESSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 225.34, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Clc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: AHBYTGBWKOEDEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 351.88, ALogP 4.96, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2cccc3cnccc23)C1
InChIKey: VULJUBMONLMHMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 337.85, ALogP 4.57, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): C/C(=C\CN(C)C)c1ccc2cc(O)ccc2c1
InChIKey: CAUBKGFLXMKVIN-XYOKQWHBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 241.33, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1ccc2cc(/C(C)=C/CN(C)C)ccc2c1
InChIKey: SXEZBJPTIYEZRT-UKTHLTGXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 255.36, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C/C(=C\CN(C)C)c1ccc(-c2ccccc2)cc1
InChIKey: YDOCJRPTQJEZSI-FYWRMAATSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 251.37, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1cc(N2CCCN(C)CC2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1
InChIKey: XFRKJVFIKNDCPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 491.59, ALogP 2.77, HBA 7, HBD 2, PSA 90.14, QED 0.57
Compound (SMILES): Clc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIKey: UHJHCLYQRUAKGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.85, ALogP 4.57, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: UGWBCYQPCXKMGF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced chemotaxis in U937 cells overexpressing CCR2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 337.85, ALogP 4.57, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCCc3ccccc32)CN1)N1CCSC1
InChIKey: CCPNGQWKURSTGW-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 317.46, ALogP 1.7, HBA 4, HBD 1, PSA 35.58, QED 0.9