lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIKey: JAFCGPYJCLICIG-VQHVLOKHSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 338.5, ALogP 4.78, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Cn1c(=O)ccc2c(NC/C=C/C#CC(C)(C)C)cccc21
InChIKey: BIUJATDRWCDYGA-FNORWQNLSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.4, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): O=c1oc2cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c(O)c1[N+](=O)[O-]
InChIKey: LCBFIEXOJLHCMZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity on guinea pig ileum
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.86, ALogP 3.38, HBA 7, HBD 1, PSA 100.06, QED 0.38
Compound (SMILES): CCn1c(C)nc2c1C(=O)c1ccccc1C2=O
InChIKey: UZPNLDCCBLZMKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.26, ALogP 1.99, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1O
InChIKey: UORSDGBOJHYJLV-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 93941 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 272.26, ALogP 1.17, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: LWXKKDYZAXBAPH-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: QEQITHSHGOQMTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 522.27, ALogP 6.44, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3OC(c2ccccc2)c2ccccc2)cc1
InChIKey: KUUPJFHVCIKPKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 383.54, ALogP 5.7, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CC(=O)c1ccc(-c2c(C)c(C(=O)Nc3ccccc3)nn2-c2ccccc2Cl)cc1
InChIKey: YXTSMJWOQMGGSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.91, ALogP 5.96, HBA 4, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): CCCCCc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: QNVSEQJVWKPOHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 499.49, ALogP 7.02, HBA 4, HBD 1, PSA 50.16, QED 0.34
Compound (SMILES): COC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: VGHYHFORHVGPOE-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.74, ALogP 4.63, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): Cc1ccc2oc(-c3cc(NCCCC#N)ccc3Cl)nc2c1
InChIKey: BYPAAOYZTJCFAE-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.8, ALogP 5.17, HBA 4, HBD 1, PSA 61.85, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(O)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: GKKBZWLPMWUEGE-SRTCYYMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.56, ALogP 4.93, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CN(CC#CC#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIKey: KZESNQOPNPWCSF-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 294.4, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
InChIKey: CCAVJKKSPCZNBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(C2CCCCC2)c1-c1ccccc1
InChIKey: VMQKJBAFCRNHRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 366.51, ALogP 4.49, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: TZIQMBGFFOXDIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 510.22, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CC(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: GZTFCCSCFVFAJC-WFSCRAEGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1110.35
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2ccc(Cl)cc2)cc1OC1CCCC1
InChIKey: PUMZWWFKADZJCP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 407.94, ALogP 6.44, HBA 3, HBD 0, PSA 31.35, QED 0.45
Compound (SMILES): c1ccc(CN2CC3CCC(C3)C2)cc1
InChIKey: ROHVSZODCOVOOC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 201.31, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): BrC1C2CCC1CN(Cc1ccccc1)C2
InChIKey: WHJXVARCBWIYMM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 280.21, ALogP 3.29, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
InChIKey: FKNHLICVVQFGRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.55, ALogP 4.96, HBA 4, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3n2C)c1
InChIKey: HHMQPYRMRYFKEV-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 350.2, ALogP 4.73, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3n2C)c1
InChIKey: PYNIZJHRGMXVQT-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.23, ALogP 4.73, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3n2C)c1
InChIKey: ZQXIYYSZGQTCOJ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.78, ALogP 5.09, HBA 4, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): CCC(=O)N(C)c1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: PMPCZQDIRZBKPD-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.8, ALogP 4.83, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LVJWJCSHBVDKJR-LLHYOLDNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 621.83, ALogP 6.88, HBA 6, HBD 3, PSA 120.04, QED 0.13
Compound (SMILES): COc1cc(F)c(C(Cc2ccncc2)c2ccc(Cl)cc2)cc1OC1CCCC1
InChIKey: SYIRBUOZSOCAML-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.93, ALogP 6.58, HBA 3, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cc1OC1CCCC1
InChIKey: PMJXEGJTSFCNHP-SSEXGKCCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 542.7, ALogP 6.73, HBA 5, HBD 1, PSA 77.52, QED 0.23
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCC(=O)O)n1
InChIKey: HZRXDSHZNGDBHY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.38, ALogP 1.95, HBA 6, HBD 3, PSA 125.82, QED 0.6
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2ccc(Cl)cc2)c(F)c1OC1CCCC1
InChIKey: IZHRHJLGDDERDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.93, ALogP 6.58, HBA 3, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1
InChIKey: GHNVVDAQSLCEMR-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.25, ALogP 5.45, HBA 4, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
InChIKey: NQVYSPCHZPQQRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.53, ALogP 4.57, HBA 4, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-AATRIKPKSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1
InChIKey: VYPHLXZNERUNGJ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.75, ALogP 5.08, HBA 3, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(O)c1O
InChIKey: YUSYSJSHVJULID-WAYWQWQTSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.35, ALogP 3.3, HBA 6, HBD 2, PSA 77.38, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1C(=O)N(Cc2ccccc2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: BCDJYKASWXNDNH-XVGJRRPCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 589.78, ALogP 7.95, HBA 5, HBD 0, PSA 82.23, QED 0.14
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CCC(=O)O)cc3)CC2)ccc1O
InChIKey: OUYNWHQLXWQJIX-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 477.58, ALogP 2.07, HBA 7, HBD 5, PSA 139.2, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(COCC(=O)O)cc3)CC2)ccc1O
InChIKey: SDGBOACSFGQGSM-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.58, ALogP 1.66, HBA 8, HBD 5, PSA 148.43, QED 0.29
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: MGVGRKCWAMZYNI-AOMKIAJQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.49, ALogP 3.16, HBA 6, HBD 2, PSA 127.64, QED 0.29
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H](P(=O)(O)O)C1
InChIKey: HBLKDQXEUJOJPR-NJGYIYPDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity at Metabotropic glutamate receptor 4 expressed in mammalian cells by GTPgammaS binding assay
Measurement: EC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 209.14, ALogP -0.5, HBA 3, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1OC1CCCC1
InChIKey: RTCGMDFNLYUUFR-GDLZYMKVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.67, ALogP 6.59, HBA 5, HBD 1, PSA 77.52, QED 0.25
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(NS(=O)(=O)C(C)C)cc2)cc1OC1CCCC1
InChIKey: YDDRYTRJTQJNSB-AREMUKBSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.66, ALogP 5.94, HBA 5, HBD 1, PSA 77.52, QED 0.38
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CCC(=O)[C@](C)(C[C@@H](CC(=O)O)C(=O)O)C3CC[C@]12C
InChIKey: DSMMOUACIAORLU-QNVPDBANSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Farnesyltransferase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.67, ALogP 6.44, HBA 3, HBD 2, PSA 91.67, QED 0.39
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIKey: HOCCMNRDTYWJHS-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.8, ALogP 5.82, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): FC(F)Oc1ccc(C(Cc2ccncc2)c2ccc(Cl)cc2)cc1OC(F)F
InChIKey: SXGLZTUYFZBGOK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.81, ALogP 6.31, HBA 3, HBD 0, PSA 31.35, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1O
InChIKey: PTFVLKKBZGVHRY-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 449.53, ALogP 1.75, HBA 7, HBD 5, PSA 139.2, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: ZRWBSLBYMVRMGN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 604.58, ALogP 5.32, HBA 6, HBD 1, PSA 108.64, QED 0.14
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: VIOWRSXFEPSZFI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 573.38, ALogP 6.21, HBA 4, HBD 1, PSA 65.63, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
InChIKey: MCMSJVMUSBZUCN-YYDJUVGSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of cGMP-PDE phosphodiesterase from bovine aorta using 1 uM cGMP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 0, PSA 57.75, QED 0.67
Compound (SMILES): N[C@]1(C(=O)O)C[C@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-WVZVXSGGSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity at Metabotropic glutamate receptor 4 expressed in mammalian cells by GTPgammaS binding assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): c1ccc([C@H]2CN3CC[C@H]3c3ccccc32)cc1
InChIKey: ZPPKVPYQLWTSIK-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 235.33, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Fc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: HZNLAMZISGJFRY-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 267.35, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Fc1cccc(Cl)c1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: GXXBNCMTWPEHHF-RHSMWYFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.79, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCc1c(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)ccc2c(O)c([N+](=O)[O-])c(=O)oc12
InChIKey: NZDYMGLQYJHAGD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity on guinea pig ileum
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.99, ALogP 3.57, HBA 9, HBD 2, PSA 129.52, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CC2)ccc1O
InChIKey: AZINCISUKKFOHZ-REWPJTCUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 578.64, ALogP 1.1, HBA 9, HBD 7, PSA 205.6, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: WJZRAVQJGGLRCV-XCZPVHLTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.71, ALogP 2.48, HBA 8, HBD 6, PSA 168.3, QED 0.17
Compound (SMILES): Clc1ccc(C(Cc2ccncc2)c2ccc3c(c2)OCO3)cc1
InChIKey: FEKRQSLXQVPZGO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.81, ALogP 4.84, HBA 3, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1
InChIKey: SLVYTUDZKSJSLR-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.23, ALogP 5.45, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC(=O)O)cc3)CC2)ccc1O
InChIKey: NVAVLMLMXNARGB-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 463.56, ALogP 1.68, HBA 7, HBD 5, PSA 139.2, QED 0.35
Compound (SMILES): O=C(Nc1nccs1)c1cnc2c(C(F)(F)F)cccc2c1O
InChIKey: SUZLPICITRHWOF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat peritoneal neutrophils after oral administration
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 339.3, ALogP 3.67, HBA 5, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): CCC(O)c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1
InChIKey: DWLLKAMTJGNQAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat peritoneal neutrophils after oral administration
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.38, ALogP 4.11, HBA 6, HBD 3, PSA 95.34, QED 0.62
Compound (SMILES): O=C(/C=C(\O)c1c[nH]c2ccc(Cl)cc12)c1nn[nH]n1
InChIKey: FIBQKRNTWLEWHF-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase; Range 2 and 17 uM
Measurement: IC50 < 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 289.68, ALogP 2.12, HBA 5, HBD 3, PSA 107.55, QED 0.39
Compound (SMILES): O=C1N(Cc2cccc(OCc3ccccc3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(OCc2ccccc2)c1
InChIKey: VSVHKZYWVMTITO-NLBJKKAISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 718.89, ALogP 8.23, HBA 5, HBD 2, PSA 82.47, QED 0.12
Compound (SMILES): O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(O)cc1
InChIKey: YCDGAESMEYQMIE-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 538.64, ALogP 4.48, HBA 5, HBD 4, PSA 104.47, QED 0.26
Compound (SMILES): O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
InChIKey: WEOXFVJLLOSYHC-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 538.64, ALogP 4.48, HBA 5, HBD 4, PSA 104.47, QED 0.26
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c(Cl)c1
InChIKey: INONMKPUSJMMRO-SJLPKXTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c(O)c1[N+](=O)[O-]
InChIKey: SWSSTSABKSUKHP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity on guinea pig ileum
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 439.47, ALogP 2.99, HBA 8, HBD 1, PSA 109.29, QED 0.25
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(NC(=O)N3CCCC3)cc2)cc1OC1CCCC1
InChIKey: LBUZDUMCJGWANT-HHHXNRCGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.63, ALogP 6.41, HBA 4, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIKey: OOVRTZQBYZVYKO-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.78, ALogP 5.81, HBA 4, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3s2)c1
InChIKey: QFQBBFQQTSNMMF-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 332.81, ALogP 5.1, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3C[C@@]4(C)C=CC3(CC43C(=O)O[C@@H]4C5C(C)=CC(=O)C5=C(C)C[C@H](CC(=O)CC(C)C)C43)[C@](C)(O)CC[C@@H]12
InChIKey: DXADJEQOLJUISX-LPWWUQPMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 602.77, ALogP 5.62, HBA 7, HBD 1, PSA 106.97, QED 0.25
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3s2)c1
InChIKey: VCWBBBPRGMMWKR-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.81, ALogP 5.1, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1C)C(=O)NCc1ccccc1
InChIKey: FDLPZASLZAJVML-AGYLBUKUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.68, ALogP 6, HBA 4, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): O=C(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: DHYURGXXTBBTRE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.37, ALogP 4.6, HBA 4, HBD 1, PSA 82.7, QED 0.29
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C3(O)CC3)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: GFOVPHSIJYDMMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.43, ALogP 4.88, HBA 4, HBD 1, PSA 65.63, QED 0.28
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(=O)O)ccc3o2)c1
InChIKey: GFSAUBIHROCKGR-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.73, ALogP 4.02, HBA 5, HBD 2, PSA 101.66, QED 0.74
Compound (SMILES): C#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-VQTJNVASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21
InChIKey: WHHHJDGNBVQNAU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 2.71, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): CCN(CC)C(=O)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)cc1
InChIKey: OUTXMNYEPRELAA-HHHXNRCGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.64, ALogP 6.66, HBA 4, HBD 1, PSA 63.69, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CC#N)cc1-c1nc2ccccc2s1
InChIKey: OERJHXBIEUURIY-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 307.38, ALogP 4.12, HBA 4, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1
InChIKey: FVAAHBHWXQJFLG-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.24, ALogP 5.12, HBA 4, HBD 1, PSA 65.78, QED 0.7
Compound (SMILES): N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIKey: ISAPUGQAIWDPCS-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.79, ALogP 5.49, HBA 4, HBD 1, PSA 65.78, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)N2[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC[C@@H]2C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BQAIZCWVMPMKDN-GEYUUAIJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1063.31
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C3(O)CCC3)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: BQBXUBKPGWCNFW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 477.45, ALogP 5.27, HBA 4, HBD 1, PSA 65.63, QED 0.26
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: HNQWLGYYWOXQJT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 465.44, ALogP 5.12, HBA 4, HBD 1, PSA 65.63, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: WHAFWZYGSLKUPP-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 336.18, ALogP 4.55, HBA 3, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): O=C1NC(=O)C2(CCSc3ccc(F)cc32)O1
InChIKey: JDUGOKBIZGQXJM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.25, ALogP 1.78, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CCCCc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: CMIXRTLDLVNZTF-FCHUYYIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.46, ALogP 5.31, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ncco1)c1cccc2ccccc12
InChIKey: ZPRQKFILZIQITE-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 387.39, ALogP 4.45, HBA 5, HBD 1, PSA 98.27, QED 0.39
Compound (SMILES): Cc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: GWRZRVKIDUENPU-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 263.38, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(C(=O)N2CCc3ccccc3C2)cs1)c1cccc2ccccc12
InChIKey: INTSHLCZQVTJSM-NDEPHWFRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 562.65, ALogP 6.12, HBA 6, HBD 1, PSA 105.44, QED 0.19
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.24, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CNC(=O)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)cc1
InChIKey: CDSFWFTYLJABTM-XMMPIXPASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.56, ALogP 5.54, HBA 4, HBD 2, PSA 72.48, QED 0.48
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-YVEFUNNKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake at SERT in rat corpus striatum by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Oc1cc(CSc2ccccc2)nc(S)n1
InChIKey: VNTBGGWDZYETPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 250.35, ALogP 2.76, HBA 5, HBD 2, PSA 46.01, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: UCLMKQWLGHPTKX-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.69, ALogP 2.28, HBA 8, HBD 6, PSA 168.3, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: REDWDSXTDOSSPR-ZEQRLZLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 548.66, ALogP 1.89, HBA 8, HBD 6, PSA 168.3, QED 0.23
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@](C)(CCC(=O)O)C(=O)C[C@@H]3C
InChIKey: GOSURFASCRNOMA-RSLLPWARSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.66, ALogP 6.99, HBA 2, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): CCCCN(c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)S(=O)(=O)CC(=O)O
InChIKey: QEABVDDCGKDZQS-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 598.74, ALogP 2.08, HBA 9, HBD 5, PSA 176.58, QED 0.2
Compound (SMILES): C#CCNC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: BQCDJBXIEHIQOC-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.2, ALogP 4.56, HBA 3, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(O)ccc3o2)c1
InChIKey: HGDLXFRBCAGSIA-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.72, ALogP 4.03, HBA 5, HBD 2, PSA 84.59, QED 0.74
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](P(=O)(O)O)C1
InChIKey: HBLKDQXEUJOJPR-XINAWCOVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity at Metabotropic glutamate receptor 4 expressed in mammalian cells by GTPgammaS binding assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 209.14, ALogP -0.5, HBA 3, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): CSc1nc(O)c2nc(N)nc-2n1Cc1ccccc1
InChIKey: WJJXMTDWLUKUTN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 287.35, ALogP 1.84, HBA 7, HBD 2, PSA 89.85, QED 0.56
Compound (SMILES): COc1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UIMCCHYTYRVHOV-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.5, ALogP 5.02, HBA 3, HBD 0, PSA 45.4, QED 0.42
Compound (SMILES): N#CN=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: VLCZFBGXHAKRLP-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.72, ALogP 3.77, HBA 6, HBD 4, PSA 123.55, QED 0.21
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCN)C(=O)O)cc1
InChIKey: XZMFYMLGNMSYOG-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory concentration against human Folyl-polyglutamate synthase isolated from CCRF-CEM human leukemia cells.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 439.48, ALogP 0.14, HBA 10, HBD 5, PSA 199.26, QED 0.3
Compound (SMILES): CCN1Cc2ccccc2C(c2ccccc2)C1
InChIKey: QKUVNSGJPHVOHY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 237.35, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C[C@@]12CCCN1C[C@H](c1ccc(Cl)cc1)c1ccccc12
InChIKey: DCDIBERNFNYTBB-MJGOQNOKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 297.83, ALogP 4.8, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(Cl)cc32)O1
InChIKey: MKEKVTYZTKVMKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate; 10e-6/10e-7
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.64, ALogP 1.58, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): F[C@@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: PTMNJYJTNVNFHS-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 267.35, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.75