lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4o3)cc2)C1=O
InChIKey: KIUFXEWEDXIXQV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.47, ALogP 4.8, HBA 5, HBD 0, PSA 63.41, QED 0.35
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
InChIKey: YBHQCJILTOVLHD-YVMONPNESA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: In vitro inhibition of purified recombinant Mre11 exonuclease activity (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 220.25, ALogP 1.53, HBA 4, HBD 3, PSA 73.18, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C(C(C)=O)=C(C)N2)cc1
InChIKey: QCGFIJGOECVRBW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 406.51, ALogP 4.74, HBA 6, HBD 1, PSA 83.1, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: QBSPAEJMRDXZOA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 380.47, ALogP 3.18, HBA 6, HBD 0, PSA 62.47, QED 0.63
Compound (SMILES): CCn1ccnc1C(O)c1cccc(OC)c1OC
InChIKey: HJHVGCGDAJCGMZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.31, ALogP 2, HBA 5, HBD 1, PSA 56.51, QED 0.9
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccccc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: REYZTLDFNDLPPL-RROWVDKYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 736.76, ALogP 6.24, HBA 7, HBD 5, PSA 179.41, QED 0.07
Compound (SMILES): C[C@H](NC(=O)C(CC1CC(c2ccccc2)=NO1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: LIOSIPYHSGHPQG-HXIUBBBLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 621.63, ALogP 4.54, HBA 7, HBD 4, PSA 163.62, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccc(C(F)(F)F)cc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: QNKOPOVZWSEPHB-KDJZUGQXSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 804.76, ALogP 7.26, HBA 7, HBD 5, PSA 179.41, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccc(-c3ccccc3)cc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: SICGILBDGWFFNA-FGIOIFSOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 812.86, ALogP 7.91, HBA 7, HBD 5, PSA 179.41, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-NQZSKNRMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ICSDSFFBTUMVKX-UQLRSZRFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 743.8, ALogP 7.57, HBA 5, HBD 5, PSA 157.82, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-XLKDAERCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-NINLVYDZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: YJNWDJIIFRGLRO-ZCLHRBOTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 695.71, ALogP 6.08, HBA 7, HBD 4, PSA 168.06, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: YJNWDJIIFRGLRO-FFYHKYONSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 695.71, ALogP 6.08, HBA 7, HBD 4, PSA 168.06, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: ZPFSKFCSVXPMBD-JHOVWCEZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 711.71, ALogP 5.78, HBA 8, HBD 5, PSA 188.29, QED 0.08
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: AVZZQPCQWAZPGG-UAKXSSHOSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 564.07, ALogP -1.31, HBA 9, HBD 6, PSA 208.61, QED 0.18
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1cc(Cl)ccc1C
InChIKey: GNEGOXDKOUMPJX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.26, ALogP 4.97, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): C=C(C)CSc1cc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
InChIKey: SDZMBKUVSKUCFK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 319.43, ALogP 4.66, HBA 4, HBD 1, PSA 73.6, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)Cc2cccs2)no1
InChIKey: OPYMOTLKQFPQGP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.27, ALogP 2.23, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CSC(N)=O)cc1Cl
InChIKey: YUTNYKCJOPVWMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.73, ALogP 2.4, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCC#N)ccc12
InChIKey: CHEJMMUWVPMMQY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 215.21, ALogP 2, HBA 4, HBD 0, PSA 63.23, QED 0.72
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: ZPFSKFCSVXPMBD-PFESQZPFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 711.71, ALogP 5.78, HBA 8, HBD 5, PSA 188.29, QED 0.08
Compound (SMILES): NC(=O)SCC(=O)Nc1cccc(Cl)c1
InChIKey: IHUXDOWGVBEMAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.7, ALogP 2.09, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2nncs2)c(OC)c1
InChIKey: CBBLUPCVEXDGFP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 265.29, ALogP 1.81, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): O=C(c1ccccc1)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: ZUDFUOAUMQBEHH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 332.4, ALogP 3.49, HBA 3, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CSc3nc4cc(C(=O)O)ccc4o3)cc2)C1=O
InChIKey: JWJMGNYAKNROTK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 424.48, ALogP 4.5, HBA 6, HBD 1, PSA 100.71, QED 0.34
Compound (SMILES): Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C
InChIKey: VZWKCQAZRNUHRA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.49, ALogP 2.86, HBA 4, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): CN1CC(C(=O)O)=Nc2c1nc(N)[nH]c2=O
InChIKey: LLLLJZKILITAII-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Binding affinity to Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins by isothermal titration calorimetry
Measurement: Kd = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 223.19, ALogP -1.04, HBA 6, HBD 3, PSA 124.67, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\SC(=N)NC2=O)cc1
InChIKey: VLWZKYOCVFKBBT-TWGQIWQCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.28, ALogP 1.83, HBA 4, HBD 2, PSA 62.18, QED 0.77
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cn1cc(Cl)cn1
InChIKey: IDENMZZQOVIJOU-LSFURLLWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.72, ALogP 4.12, HBA 5, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1
InChIKey: SULMLRBYXGQSKE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.61, ALogP 4.69, HBA 6, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: DXEIVYGUSNQVQA-UTKZUKDTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 391.47, ALogP 3.78, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): S=C(SSC(=S)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIKey: RXSZRGMRAQEECZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.66, ALogP 5.05, HBA 4, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): C=CCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O
InChIKey: URZCVJJZSUHTQX-NEPJUHHUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 279.34, ALogP 1.84, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): C=CCCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O
InChIKey: CKWXNKGISRYRSO-OLZOCXBDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 293.36, ALogP 2.23, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): CCN(CC)C(=S)CSC(=S)N(CC)CC
InChIKey: CNCIYWYBJUTHQW-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 36380 nM (pChEMBL 4.440000057220459)
Descriptors: MW 278.51, ALogP 3.02, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: RGKPNOXROOKWJX-AEFFLSMTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 357.45, ALogP 3.28, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): S=C(SSC(=S)N1CCSCC1)N1CCSCC1
InChIKey: PJJXATNEHBOAAJ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.65, ALogP 3.04, HBA 6, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): CN1CCN(C(=S)SSC(=S)N2CCN(C)CC2)CC1
InChIKey: OOBDBFPYJXJEHC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.6, ALogP 1.43, HBA 6, HBD 0, PSA 12.96, QED 0.47
Compound (SMILES): CN(C)C(=S)SC(=S)N(C)C
InChIKey: REQPQFUJGGOFQL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 208.38, ALogP 1.41, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: JAGXXIJCMPVOFC-GCJKJVERSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): O=C(NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1ccc(F)cc1
InChIKey: BJJLMCGAKMRHBT-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q920L5
Assay: Inhibition of mouse ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 417.75, ALogP 4.62, HBA 3, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: UYWRUEVDNQJADG-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.73, ALogP 4.23, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): O=C1Nc2ccc(-c3ccn[nH]3)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: SMOJVTPALLWLKJ-LJQANCHMSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of human ELOVL1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.35, ALogP 3.97, HBA 4, HBD 3, PSA 96.11, QED 0.54
Compound (SMILES): CN(C(=S)SSC(=S)N(C)C1CCCCC1)C1CCCCC1
InChIKey: WLRHCTHRECTLNU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 376.68, ALogP 5.47, HBA 4, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1
InChIKey: RDQQCSOIXMZZQR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-maltose binding protein
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.59, ALogP 5.21, HBA 4, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
InChIKey: QTENHWTVRQKWRI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.35, ALogP 2.89, HBA 7, HBD 1, PSA 95.59, QED 0.76
Compound (SMILES): CCN(CC)C(=S)SCSC(=S)N(CC)CC
InChIKey: GEKMQLNEANPVFN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.58, ALogP 3.66, HBA 4, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: MEVMMQQJOXBSAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.48, ALogP 1.99, HBA 8, HBD 1, PSA 71.98, QED 0.84
Compound (SMILES): CCN(CC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: YMSMSNAIHUSOEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 373.5, ALogP 3, HBA 7, HBD 1, PSA 62.75, QED 0.8
Compound (SMILES): COc1cc2nc(N(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: XLDKAPYGJVCXCU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.45, ALogP 2.22, HBA 7, HBD 1, PSA 62.75, QED 0.89
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccncc4)cc3)nc12
InChIKey: SNSYYJLSJTUZMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cccnc4)cc3)nc12
InChIKey: NFPIZUDTGKCWQL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccn4)cc3)nc12
InChIKey: GTBYWKYWQWSPTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12
InChIKey: YTKLAAYEYWFEIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 313.36, ALogP 4, HBA 2, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC
InChIKey: TXSZGBMOPCXBTP-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Her1 T790M mutant by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 513.96, ALogP 4.31, HBA 7, HBD 2, PSA 105.68, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC
InChIKey: JTLHPKSZESHKCP-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Her1 T790M mutant by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.95, ALogP 4.45, HBA 7, HBD 2, PSA 105.68, QED 0.24
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIKey: DXFINMGOOFFGSP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HCT116 cells assessed as alpha-tubulin hyperacetylation after 24 hrs
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.26, ALogP 3.86, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: KZOJJUVZAJGNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.55, ALogP 2.3, HBA 8, HBD 1, PSA 65.99, QED 0.8
Compound (SMILES): O=c1ccc(-c2ccccc2)cn1O
InChIKey: ISVJDQZSLLHGNB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 187.2, ALogP 1.75, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): [N-]=[N+]=NCc1cc(COc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc(N=[N+]=[N-])c1
InChIKey: NAXINQWDISVTRE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 466.5, ALogP 5.8, HBA 6, HBD 3, PSA 185.18, QED 0.08
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: MLTCNEHPZTWJKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.51, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.85
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1
InChIKey: GFFIHDXPUGXVGG-IBGZPJMESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.5, ALogP 2.19, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1O
InChIKey: IGIDZGNPFWGICD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 185.23, ALogP 2.64, HBA 2, HBD 2, PSA 46.25, QED 0.53
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)nc21
InChIKey: DEKWQMMVPGEFFP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Noncompetitive type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 506.51, ALogP 3.05, HBA 7, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(I)c4)CC3)nc21
InChIKey: IAXDKFWKYZLGKQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human autotaxin at enzyme-substrate complex isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 564.41, ALogP 2.63, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)nc21
InChIKey: CRWGALNQNYPRRU-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 472.96, ALogP 2.68, HBA 7, HBD 2, PSA 103.59, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)nc21
InChIKey: DORVZIYMQNAKAD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human autotaxin at enzyme-substrate complex isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 472.96, ALogP 2.68, HBA 7, HBD 2, PSA 103.59, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4)CC3)nc21
InChIKey: ARGUMDNARGOSPU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.51, ALogP 2.03, HBA 7, HBD 2, PSA 103.59, QED 0.59
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(Cl)ccc4Cl)CC3)nc21
InChIKey: DMNONMPFWGMRCB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human autotaxin at enzyme-substrate complex isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 507.4, ALogP 3.34, HBA 7, HBD 2, PSA 103.59, QED 0.51
Compound (SMILES): COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C
InChIKey: ZRXJDVGAMZQYJX-LBPRGKRZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 by stopped flow CO2 hydrase assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 262.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(I)cc4)CC3)nc21
InChIKey: GYOHNVIPPJBIHB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human autotaxin at enzyme-substrate complex isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 564.41, ALogP 2.63, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(F)cc4)CC3)nc21
InChIKey: LQIPMGMLUCNIGR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.5, ALogP 2.17, HBA 7, HBD 2, PSA 103.59, QED 0.57
Compound (SMILES): COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: DVMFNLSFJGRPMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A by ELISA
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.27, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O
InChIKey: SVQNYPQKWMFQJJ-LJQANCHMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D preincubated for 30 mins
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 319.49, ALogP 4.05, HBA 2, HBD 2, PSA 56.19, QED 0.8
Compound (SMILES): Cl.O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: GBMDUJQQSGOIFW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: NSQFNGCVKOBFOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human cloned 5HT2A receptor expressed in CHO cells
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.49, ALogP 3.58, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: QFJMKWALUAWNKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human cloned 5HT2A receptor expressed in CHO cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 363.87, ALogP 3.08, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: XGXHANFTDNWBFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human cloned 5HT2A receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.82, ALogP 2.48, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): CCOc1ccc2nc(N)sc2c1
InChIKey: KOYJWFGMEBETBU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 194.26, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): CCSc1nnc(N)s1
InChIKey: VWRHSNKTSSIMGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 161.25, ALogP 1.23, HBA 5, HBD 1, PSA 51.8, QED 0.66
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2)c2cccnc21
InChIKey: CJMJDAAXKOQSCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human cloned 5HT2A receptor expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 301.37, ALogP 1.83, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C(N)=O)C1
InChIKey: IMEICQDRTCGLFX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 357.48, ALogP 3.65, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): CCSc1nnc(S)s1
InChIKey: JLJYQXMUUKOBBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 178.31, ALogP 1.94, HBA 5, HBD 1, PSA 25.78, QED 0.55
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIKey: SFSFIDVAEMDPIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human cloned 5HT2A receptor expressed in CHO cells
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.42, ALogP 2.57, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: UVAUREKIKQFMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 4.34, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc2ccccc2c1
InChIKey: FUHYQAPPZWLZDX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Bunyavirus La Crosse
UniProt: A5HC98
Assay: Inhibition of N-terminal His-tagged LACV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.33, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: RKFNSQLVEUDBPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 327.36, ALogP 3, HBA 4, HBD 1, PSA 84.33, QED 0.8
Compound (SMILES): CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RZECJIGAYNYQAD-WOUKDFQISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 341.39, ALogP -0.48, HBA 10, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): C=CCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MPZZVNUKHSOLMW-WOUKDFQISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 339.38, ALogP -0.7, HBA 10, HBD 4, PSA 139.54, QED 0.32
Compound (SMILES): C#CCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DOQVBNTWSDZPPA-WOUKDFQISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.36, ALogP -1.25, HBA 10, HBD 4, PSA 139.54, QED 0.31
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVINXDUHMZXGJN-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 383.47, ALogP 0.69, HBA 10, HBD 4, PSA 139.54, QED 0.29
Compound (SMILES): Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PDBXBADUAMLWQV-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 381.46, ALogP 0.44, HBA 10, HBD 4, PSA 139.54, QED 0.56
Compound (SMILES): Nc1nc(SCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MLHGXCLLTNBCPQ-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.49, ALogP 0.69, HBA 10, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LRXZMRCIHPZHGY-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 409.51, ALogP 1.08, HBA 10, HBD 4, PSA 139.54, QED 0.41
Compound (SMILES): Nc1nc(SC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BKAKXUFKRFRPHG-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.43, ALogP 0.05, HBA 10, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): Nc1nc(SCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NHKVVDFZMRMNRB-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.44, ALogP 0.31, HBA 10, HBD 4, PSA 139.54, QED 0.36
Compound (SMILES): Nc1nc(SCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CXOXIPPSARAPHK-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 403.46, ALogP 0.35, HBA 10, HBD 4, PSA 139.54, QED 0.34
Compound (SMILES): Nc1nc(SCCC2COCCO2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YMCJJBIBVPMGMO-YXYADJKSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 413.46, ALogP -1.08, HBA 12, HBD 4, PSA 158, QED 0.34
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1
InChIKey: QKKLUASVVJOQNW-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.8, ALogP 4.14, HBA 4, HBD 1, PSA 45.97, QED 0.58
Compound (SMILES): COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1O
InChIKey: ULUUPBXLBTXAFU-LICLKQGHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 3.2, HBA 6, HBD 2, PSA 75.43, QED 0.57
Compound (SMILES): Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: CWMYVVQXCGHEAH-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.36, ALogP 3.2, HBA 5, HBD 2, PSA 66.2, QED 0.58
Compound (SMILES): Nc1nc(SCCC2OCCO2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NDIJERZOIGKCQX-FRJWGUMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 399.43, ALogP -1.12, HBA 12, HBD 4, PSA 158, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)NC(CSSCC(NC(=O)Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: DWRCRIMPBCLETK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40) (unknown origin) aggregation
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 476.58, ALogP 1.99, HBA 6, HBD 4, PSA 132.8, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(CN2CCOCC2)c1C
InChIKey: IPXCVXXZEZCJRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 412.37, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2C)cc(CN2CCOCC2)c1C
InChIKey: WSOHKASMFUAWFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.5, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1)CCNCC2
InChIKey: ZRDIIBAKWCLJAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 255.32, ALogP 0.98, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1CN1CCOCC1
InChIKey: KHXJDDCNFHQWOM-DHGPAQJLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.54, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1c(CN2CCOCC2)cc(NC(=O)C2CCCCC2C)cc1C(F)(F)F
InChIKey: FBKXSVQEAVSDMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1CCN1CCOCC1
InChIKey: PTKPZECZKOROHB-KTAMEUSZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.56, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.84