lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCc2ccccc2C1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: HBJDJLQFKIPTOG-MSGSXHLUSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]Ac-PACAP27 from human recombinant PAC1 receptor expressed in CHO cells by gamma- counter
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 4546.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: LNXKASYHUULXMJ-FGHXNNKMSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]Ac-PACAP27 from human recombinant PAC1 receptor expressed in CHO cells by gamma- counter
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 3145.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: XGVKHOIEYQKWIT-XCRVTXBWSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]Ac-PACAP27 from human recombinant PAC1 receptor expressed in CHO cells by gamma- counter
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 4532.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: BGZYREVJBMQLGS-ONKNJJKASA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]Ac-PACAP27 from human recombinant PAC1 receptor expressed in CHO cells by gamma- counter
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 4024.82
Compound (SMILES): O=C(N[C@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1ccccc1
InChIKey: QCMOMEOGDAWUFS-XMMPIXPASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.34
Compound (SMILES): O=C(N[C@@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cccnc1
InChIKey: ABEDQOQTISCLFO-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by fluorimetry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.33
Compound (SMILES): O=C(N[C@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cccnc1
InChIKey: ABEDQOQTISCLFO-HSZRJFAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.33
Compound (SMILES): O=C(N[C@@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cncs1
InChIKey: KWEAONYBPFXGPU-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by fluorimetry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.36
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: GPUWROATNJMQHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.34, ALogP 1.73, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: UYQJZKVDHPVDOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.37, ALogP 2.12, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: ADDAVDPIWMAUCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.37, ALogP 1.73, HBA 5, HBD 3, PSA 104.31, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(-c2ccccc2)cc1)CCCC3
InChIKey: ZRWLPNPYQIGISH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 439.56, ALogP 5.6, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: WFUXVTIXEWVFED-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 565.62, ALogP 6.86, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: YZUIGWQMHIUXNA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 581.62, ALogP 6.74, HBA 6, HBD 2, PSA 91.76, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: MDDANNKYTHKAHR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 566.51, ALogP 7.15, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: HHLCSKJKCZOHTH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 580.54, ALogP 7.54, HBA 5, HBD 2, PSA 82.53, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: SGTLXOZGCVZYAN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 579.64, ALogP 7.25, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1OC
InChIKey: JCUVESKNHYAPDG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.53, ALogP 2.98, HBA 6, HBD 3, PSA 120.66, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccc(F)cc2)C(C)(C)C)cc1OC
InChIKey: FPBVLMYNOBHHKZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 441.51, ALogP 3.41, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc(F)c2F)C(C)(C)C)cc1OC
InChIKey: ZUZVHVFHAIYDLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.5, ALogP 3.55, HBA 5, HBD 3, PSA 107.77, QED 0.25
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cc(F)cc(F)c2)C(C)(C)C)cc1OC
InChIKey: NMBBNVQJNLGIRN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.5, ALogP 3.55, HBA 5, HBD 3, PSA 107.77, QED 0.25
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4OC)cc23)c(OC)c1
InChIKey: OSVZIASUYIZLLS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c(OC)c1
InChIKey: RPJOKHULJJNVQW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.55, ALogP 4.3, HBA 7, HBD 2, PSA 102.44, QED 0.4
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c1
InChIKey: UHPNAZQXPRYSMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.49, ALogP 4.92, HBA 4, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: FMJRZOAMRUEUOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 2.34, HBA 4, HBD 3, PSA 74.75, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: LLWXPCNPTNSXEA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.87, ALogP 5.71, HBA 6, HBD 4, PSA 99.17, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1
InChIKey: ZNEQMBVHPXPAGK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.43, ALogP 5.06, HBA 6, HBD 4, PSA 99.17, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1F
InChIKey: CXSXAZUQNDUUFW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.42, ALogP 5.2, HBA 6, HBD 4, PSA 99.17, QED 0.31
Compound (SMILES): CC(C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: BWNPGVAAYZIIHW-ORHVPNALSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11167
Assay: Inhibition of GluT1-mediated [14C]D-glucose uptake in Wistar rat brain by perfusion technique
Measurement: IC50 = 32850 nM (pChEMBL 4.480000019073486)
Descriptors: MW 416.43, ALogP 0.36, HBA 8, HBD 4, PSA 133.52, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: NVJJSDYPFZXQGJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.9, ALogP 3.93, HBA 5, HBD 1, PSA 91.39, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: DBVUOFUBNUOAKG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 463.35, ALogP 4.04, HBA 5, HBD 1, PSA 91.39, QED 0.58
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: MLVCEWBLMXMCLO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.85, ALogP 3.45, HBA 4, HBD 2, PSA 102.39, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1
InChIKey: GDZQFOHTLPJYBU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.97, ALogP 5.29, HBA 4, HBD 1, PSA 82.16, QED 0.41
Compound (SMILES): Cc1cc(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)c2C)ccc1Cl
InChIKey: MACADHNVLDEWFB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 499.42, ALogP 5.95, HBA 4, HBD 1, PSA 82.16, QED 0.34
Compound (SMILES): O=C(N[C@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cncs1
InChIKey: KWEAONYBPFXGPU-HXUWFJFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.36
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O
InChIKey: DVJGXMUWYFGXAS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.2, ALogP 4.69, HBA 5, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): CC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O
InChIKey: XXOWAPKTUPTIDL-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.86, ALogP 5.33, HBA 5, HBD 2, PSA 105.1, QED 0.34
Compound (SMILES): CC(=O)c1c(Nc2cccc(C(F)(F)F)c2)[nH]c2c(Cl)c(Cl)ccc2c1=O
InChIKey: GBNSLGQIFOFHPH-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.2, ALogP 5.8, HBA 3, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1OC
InChIKey: QTEXQXLUTOICEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.47, ALogP 4.57, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: HWPPBTBVGPCSCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.4, ALogP 1.75, HBA 6, HBD 2, PSA 93.45, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(OC)c(OC)c1)CCCC3
InChIKey: AAEYHJGXSUBKQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 423.51, ALogP 3.95, HBA 7, HBD 2, PSA 95.7, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccnc1)CCCC3
InChIKey: ONYCNUPACZTCCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.45, ALogP 3.33, HBA 6, HBD 2, PSA 90.13, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccncc1)CCCC3
InChIKey: JYCNMGJHVNKCCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's method
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 364.45, ALogP 3.33, HBA 6, HBD 2, PSA 90.13, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccc(OC)cc1)CCCC3
InChIKey: ZNRGREFWBCWZAU-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): Cc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1C(C)C
InChIKey: MYYKZRMEYNXGOG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 581.66, ALogP 7.8, HBA 5, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): Cc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)ccc1C(C)C
InChIKey: FDAPJZJLEIYQAN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 649.66, ALogP 8.82, HBA 5, HBD 2, PSA 82.53, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIKey: XKENBIHIHWFSFY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 569.77, ALogP 7.95, HBA 5, HBD 2, PSA 82.53, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C2CCCc3ccccc32)cc1
InChIKey: RFXQGXOPDUTHKY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 580.54, ALogP 7.41, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(C2CCCC2)C2=C1C(=O)CC(C)(C)C2
InChIKey: LZKNKGJVMIBSLT-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 487.52, ALogP 4.7, HBA 4, HBD 1, PSA 75.17, QED 0.68
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: XNUIQJWHESYIAP-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 495.5, ALogP 4.96, HBA 4, HBD 1, PSA 75.17, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)NC2=C1C(=O)CC(C)(C)C2
InChIKey: GJJXOFBOLFWQGV-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.4, ALogP 3.05, HBA 4, HBD 2, PSA 83.96, QED 0.78
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(C)C2=C1C(=O)CC(C)(C)C2
InChIKey: CGGUJOHFSCOJKD-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.43, ALogP 3.39, HBA 4, HBD 1, PSA 75.17, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)O
InChIKey: VESLFCBOKMWCRG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.23, ALogP 0.76, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)NCc2ccccc2Cl)C(C)(C)C)cc1OC
InChIKey: MJJHHGVOKPPXDU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.99, ALogP 3.6, HBA 5, HBD 3, PSA 107.77, QED 0.23
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccc(F)c(F)c2)C(C)(C)C)cc1OC
InChIKey: AMOWZZLRWWFKJM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.5, ALogP 3.55, HBA 5, HBD 3, PSA 107.77, QED 0.25
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc(C)c2)C(C)(C)C)cc1OC
InChIKey: MKEZAJMPEUOUOT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccc(C)cc2)C(C)(C)C)cc1OC
InChIKey: ZLQATYRCGGGMDV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: RUQXKKVIBSBOED-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.46, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c(OC)c1
InChIKey: IALFGRACFUYULM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.52, ALogP 4.63, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: UZMXTQWMTLSROV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.4, ALogP 4.78, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: AYQPDDHPUFPFIA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.52, ALogP 4.29, HBA 6, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c1
InChIKey: XPZSKNGHSYTUML-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.51, ALogP 5.28, HBA 4, HBD 1, PSA 41.05, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: KURMVZVFDHBCQJ-FGBFUVBKSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11167
Assay: Inhibition of GluT1-mediated [14C]D-glucose uptake in Wistar rat brain by perfusion technique
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 519.93, ALogP 1.19, HBA 10, HBD 4, PSA 147.68, QED 0.35
Compound (SMILES): CC(C)CC[C@@]1(NCc2ccccc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21
InChIKey: BYLBOUQFELITFY-PMERELPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV1b Con1 NS5B assessed as [3H]UTP incorporation into RNA by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 608.74, ALogP 4.54, HBA 8, HBD 4, PSA 154.03, QED 0.28
Compound (SMILES): COc1ccc(F)cc1C(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: BVCWEXFYPSDGGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 498.96, ALogP 5.13, HBA 5, HBD 1, PSA 91.39, QED 0.37
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KBOXKWIEELOTQJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.39, ALogP 5.64, HBA 4, HBD 1, PSA 82.16, QED 0.37
Compound (SMILES): CC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: WIBYQJGBQDEORP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.88, ALogP 3.96, HBA 4, HBD 1, PSA 82.16, QED 0.69
Compound (SMILES): CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ABACVOXFUHDKNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.9, ALogP 4.35, HBA 4, HBD 1, PSA 82.16, QED 0.64
Compound (SMILES): Cc1c(C(=O)C2CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NHOFBVBSHPEQHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 414.91, ALogP 4.35, HBA 4, HBD 1, PSA 82.16, QED 0.63
Compound (SMILES): CC(=O)c1c(Nc2ccc(C(F)(F)F)cc2)[nH]c2c(C(F)(F)F)cc(Cl)cc2c1=O
InChIKey: KMGUUOJPKDHKDY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.75, ALogP 6.17, HBA 3, HBD 2, PSA 61.96, QED 0.37
Compound (SMILES): CC(=O)c1c(Nc2ccc(C)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O
InChIKey: AWOGCPXUTJBQEG-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.23, ALogP 5, HBA 5, HBD 2, PSA 105.1, QED 0.36
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O
InChIKey: RPOGXQPJVKMLKU-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 426.64, ALogP 5.34, HBA 5, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIKey: SIWWHXOBPZKWTJ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.2, ALogP 5.8, HBA 3, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): CC(=O)c1c(Nc2cccc(F)c2)[nH]c2c(-c3ccccc3)cccc2c1=O
InChIKey: SKZXSTPQGJOBCK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.4, ALogP 5.28, HBA 3, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: KOWJTVNFWKBGJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 327.42, ALogP 3.78, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)CCN(C)C)cc2)cc1OC
InChIKey: VNQCVFGDGAJHND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.47, ALogP 2.93, HBA 5, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): C#CCN(C)Cc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: MJBVQPZKQXIAFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 323.39, ALogP 3, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC
InChIKey: LFBHJWWWEMQTDL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 387.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3cccc([N+](=O)[O-])c3)cc2)cc1OC
InChIKey: QWQUTXMNDAXDHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.47, ALogP 4.48, HBA 6, HBD 0, PSA 81.91, QED 0.29
Compound (SMILES): NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: VFRFSNWOJFIQFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 313.29, ALogP 1.46, HBA 4, HBD 3, PSA 109.07, QED 0.68
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: WQEIENDQCZYTPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.32, ALogP 1.72, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: SRPHMISUTWFFKJ-QJNWWGCFSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1 expressed in human JY cells interaction with ICAM1-IG expressed in human HeLa cell monolayer after 45 mins by cell adhesion assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 516.68, ALogP 2.93, HBA 7, HBD 4, PSA 132.13, QED 0.33
Compound (SMILES): c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: AXZRNKFNIAOZEK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 6.31, HBA 0, HBD 3, PSA 47.37, QED 0.33
Compound (SMILES): COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(O)cc4cc(O)c5c(=O)cc(C)oc5c4c3OC)c2c1
InChIKey: XZZGTSQLYYUXTL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGH2 formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 556.52, ALogP 5.63, HBA 10, HBD 3, PSA 148.8, QED 0.18
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-XHINXETDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate release from glucose-1-phosphate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC/C=C/[C@H](C)CCCc1ccccc1)[C@H]2O)[C@H](C)Cc1ccccc1
InChIKey: KQMNJFMTGHRJHM-ZFSXNWTMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat squalene synthase
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 754.83, ALogP 4.08, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): C[C@@H](CCCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC/C=C/[C@@H](C)CCCc1ccccc1)[C@H]2O)Cc1ccccc1
InChIKey: ZOTNYZYRJOAANS-FHLFXAEMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 696.79, ALogP 4.54, HBA 9, HBD 5, PSA 197.12, QED 0.08
Compound (SMILES): C[C@H](/C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CC/C=C/[C@H](C)CCCc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2)CCCc1ccccc1
InChIKey: HPNWHOBVFZEFCZ-CZJDESEVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 722.83, ALogP 5.1, HBA 9, HBD 5, PSA 197.12, QED 0.09
Compound (SMILES): CCCCCCC[C@@H](CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC/C=C/[C@@H](C)CCCc1ccccc1)[C@H]2O)OC(C)=O
InChIKey: MHFHDQKIUPUUFH-HFZWEPEPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 734.84, ALogP 4.57, HBA 11, HBD 5, PSA 223.42, QED 0.06
Compound (SMILES): CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O
InChIKey: JOQWUUJQWPZLAT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 354.36, ALogP 3.79, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): C=C(C)C(O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O
InChIKey: FSQKKJIBNQATIX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity at estrogen receptor alpha expressed in yeast cells assessed as inhibition of 17-beta-estradiol-induced beta-galactosidase activity by two hybrid assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.48, ALogP 4.27, HBA 7, HBD 5, PSA 131.36, QED 0.29
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC
InChIKey: BYWLLSQTJBXAPV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 348.34 nM (pChEMBL 6.460000038146973)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3O)cc2cc1O
InChIKey: KJOUKFLQGCLIOG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from estrogen receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 272.26, ALogP 3.23, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): COc1cc(O)c2c(C=O)c(-c3ccc(O)cc3O)oc2c1
InChIKey: MYAHOBWCBIQQLV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from estrogen receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 300.27, ALogP 3.04, HBA 6, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): C=C(C)C(O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)c(O)c3)coc12
InChIKey: RZHIZFURFGRHHQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity at estrogen receptor alpha expressed in yeast cells assessed as inhibition of 17-beta-estradiol-induced beta-galactosidase activity by two hybrid assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 438.48, ALogP 4.27, HBA 7, HBD 5, PSA 131.36, QED 0.29
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)CC(C(C)(C)O)O2
InChIKey: YOKJEIDBLPWOSL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity at estrogen receptor alpha expressed in yeast cells assessed as inhibition of 17-beta-estradiol-induced beta-galactosidase activity by two hybrid assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.48, ALogP 4.16, HBA 7, HBD 4, PSA 120.36, QED 0.36
Compound (SMILES): O=c1c(-c2ccccc2)coc2cc(O)ccc12
InChIKey: WMKOZARWBMFKAS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C1CCCC[C@@H]1Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIKey: LLMBLIAKCCQZSI-ZCFIWIBFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 456.96, ALogP 4.69, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): OCc1c(Br)c(O)c(O)c(Br)c1Br
InChIKey: CQIHXZDRQAKOMS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4 receptor (unknown origin)
Measurement: EC50 = 57220 nM (pChEMBL 4.239999771118164)
Descriptors: MW 376.83, ALogP 2.88, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: APJDQUGPCJRQRJ-LBPRGKRZSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 320.38, ALogP 3.5, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: DWTTZBARDOXEAM-GXTWGEPZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.4, ALogP 3.29, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: DWTTZBARDOXEAM-JSGCOSHPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 322.4, ALogP 3.29, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): COc1cc([C@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H](CO)[C@@H]2COC(C)=O)cc2c1OCO2
InChIKey: YPQDTAINIDFHAR-WWLNLUSPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay relative to 17beta estradiol
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 474.46, ALogP 2.76, HBA 10, HBD 1, PSA 111.14, QED 0.6
Compound (SMILES): COc1cc2c3c(c1O)-c1c(ccc(OC)c1OC)C[C@@H]3N(C)CC2
InChIKey: IDQUPXZJURZAGF-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: QELDJEKNFOQJOY-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(c(OC)c4c1[C@H](C2)N(C)CC4)OCO3
InChIKey: XEZKWYLHAOYOCL-AWEZNQCLSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of sclerostin in human embryonic cells assessed as restoration of Wnt signaling by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.42, ALogP 3.19, HBA 6, HBD 0, PSA 49.39, QED 0.83