lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(-c3ccccc3O)noc2c1
InChIKey: PKKSNVBSDIEUEZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CCc1onc(-c2ccccc2)c1-c1ccccc1
InChIKey: MXTWADCRLRQMDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 249.31, ALogP 4.57, HBA 2, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): Cc1cc(C)c(-c2noc(C)c2-c2ccccc2)c(C)c1
InChIKey: XEMGPWMXEPSKFU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.37, ALogP 5.24, HBA 2, HBD 0, PSA 26.03, QED 0.64
Compound (SMILES): Nc1ccc(-c2cccc(OC(=O)NC3CCCCC3)c2)cc1
InChIKey: RBCCVSADYPYRBT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.4, ALogP 4.36, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: SWZLGDBFWBZXTL-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.53, ALogP 3.98, HBA 4, HBD 3, PSA 95.24, QED 0.44
Compound (SMILES): CC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: LQIUNNAXCPNEBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.56, ALogP 6.48, HBA 5, HBD 1, PSA 86.23, QED 0.14
Compound (SMILES): CCCc1cc(-c2noc3cc(O)ccc23)ccc1O
InChIKey: XIRTUTHGSVIEQW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 269.3, ALogP 3.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1c(O)ccc(-c2noc3cc(O)ccc23)c1O
InChIKey: IEFPNCUAKUNJRP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 257.25, ALogP 2.92, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CSc2nccc(-c3ccc(Cl)cc3)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: IWHQQBIGXLHYAK-AMGIVPHBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 609.19, ALogP 6.79, HBA 7, HBD 2, PSA 110.28, QED 0.12
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: DWPUALIYKUCWGW-ZBLYBZFDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 561.73, ALogP 5.86, HBA 6, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): CCN(Cc1cccc(C)c1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: CSVCVLIQSGLCHX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 428.58, ALogP 5.12, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccncc1
InChIKey: QIVDJZPAORKXAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2538 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.34, ALogP 3.05, HBA 6, HBD 1, PSA 90.35, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1
InChIKey: QTDOPNDTFBPKHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 406.53, ALogP 3.42, HBA 4, HBD 2, PSA 74.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)c1
InChIKey: KZJFAFWABJRTTI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.85, ALogP 6.27, HBA 6, HBD 1, PSA 68, QED 0.34
Compound (SMILES): CCc1nc2c(n1COCc1ccccc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: ZNPYXPPENAESFJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 445.35, ALogP 5.11, HBA 5, HBD 0, PSA 50.6, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2nnc(C)cc2-c2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SSQZQDYDDHXEQU-YWEHKCAJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 572.71, ALogP 5.73, HBA 7, HBD 2, PSA 119.51, QED 0.24
Compound (SMILES): Cc1nc(N)ncc1-c1nnnn1-c1ccc(-c2ccccc2)cc1
InChIKey: RGBJQYJSMTZURL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 329.37, ALogP 2.68, HBA 7, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): Oc1ccc(-c2noc3cc(O)ccc23)cc1
InChIKey: DPKXDXRRZZTHNM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChIKey: DNHWNIOCMHECBY-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 384.52, ALogP 1.31, HBA 5, HBD 4, PSA 124.76, QED 0.23
Compound (SMILES): Oc1ccc2c(-c3ccc(O)c(Br)c3)noc2c1
InChIKey: BFFGFKCKGWHHPO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.12, ALogP 3.67, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): Oc1ccc2c(-c3ccc(O)c(F)c3)noc2c1
InChIKey: VUKZORIGDKQPQQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 245.21, ALogP 3.05, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): COc1cc(OC)c(-c2noc(C)c2-c2ccccc2)c(OC)c1Cl
InChIKey: YXMSVAXKJVEKJJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.81, ALogP 5, HBA 5, HBD 0, PSA 53.72, QED 0.64
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2CC(O)CN2CCN(c3ccccc3Cl)CC2)C1
InChIKey: NENZRENNFBHTCG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.48, ALogP 3.94, HBA 6, HBD 1, PSA 64.84, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: KTSWYJBLLHNRLO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 517.61, ALogP 4.64, HBA 7, HBD 2, PSA 113.52, QED 0.35
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1CCc2ccccc21
InChIKey: XGNYLISTMQLCKZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.23, ALogP 2.39, HBA 4, HBD 0, PSA 76.59, QED 0.61
Compound (SMILES): O=C(Nc1ccccn1)c1ccc([N+](=O)[O-])o1
InChIKey: BUQOMEXWMPHRPO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.18, ALogP 1.84, HBA 5, HBD 1, PSA 98.27, QED 0.64
Compound (SMILES): Oc1ccc2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: GOGMBKCQZDIOLM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 245.21, ALogP 3.05, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)cnn2n1
InChIKey: ILJWGWQUBUXSLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.38, ALogP 2.71, HBA 9, HBD 1, PSA 95.69, QED 0.58
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: UPZQSWMQDHIVQJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.4, ALogP 5.75, HBA 6, HBD 1, PSA 68, QED 0.35
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1cccs1
InChIKey: JXZDETNFHHPYMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.38, ALogP 3.72, HBA 6, HBD 1, PSA 77.46, QED 0.55
Compound (SMILES): O=c1ccc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: CMCPGNNULUGJBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 419.5, ALogP 4.56, HBA 4, HBD 1, PSA 52.48, QED 0.37
Compound (SMILES): Cc1ccccc1Nc1nccc(-c2cnn3ncccc23)n1
InChIKey: JJWMXOUQWRDJLK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.34, ALogP 3.24, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: GBNWWXHUOVAUHT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.34, ALogP 2.94, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cnc(C)cc3C)c(C)nn12
InChIKey: POQVTQKEODEAOZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 351.5, ALogP 4.65, HBA 5, HBD 0, PSA 46.32, QED 0.65
Compound (SMILES): CCCc1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: DCGIWCHHBRYVIA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.46, ALogP 5.73, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc([N+](=O)[O-])c2)c1
InChIKey: RIWPCSLZXHZIGD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.38, ALogP 4.68, HBA 4, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O
InChIKey: NUMGTAZEZUDGNC-YADHBBJMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 454.66, ALogP 3.27, HBA 5, HBD 4, PSA 124.76, QED 0.2
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(N(C)C)nc3C)c(C)nn12
InChIKey: QMWZFTINOXTWCZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): CCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCC)CN(O)C=O
InChIKey: PGPCNXNVLLYCGR-MOPGFXCFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 414.59, ALogP 2.34, HBA 5, HBD 4, PSA 124.76, QED 0.11
Compound (SMILES): CCCCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: MEBUPUARJUIPAP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 283.33, ALogP 4.25, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CSc2nccn2-c2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: QECBIKAVEFXEPW-BVAGGSTKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 562.74, ALogP 5.87, HBA 7, HBD 2, PSA 102.32, QED 0.19
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4cccc(C(F)(F)F)c4)nn4ncccc34)n2)cc1F
InChIKey: QZNMZJGBBMCTDE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.39, ALogP 5.89, HBA 6, HBD 1, PSA 68, QED 0.33
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIKey: CFJDGPMBIZYASB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 548.88, ALogP 7.6, HBA 6, HBD 1, PSA 68, QED 0.23
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: LVHOFIUXRMSCFN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 435.21, ALogP 4.71, HBA 6, HBD 1, PSA 68, QED 0.51
Compound (SMILES): Fc1cc(F)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: FZHZYQRQDGJIBK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 324.29, ALogP 3.21, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1OC
InChIKey: NRNXACCQRCIESQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.54, ALogP 4.2, HBA 5, HBD 1, PSA 64.52, QED 0.56
Compound (SMILES): N#C/C=C(/c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1)c1c(F)cccc1F
InChIKey: CRXBYOWJISXKAI-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.37, ALogP 4.66, HBA 5, HBD 1, PSA 84.18, QED 0.29
Compound (SMILES): CCCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: ZNDZYFSDFYUJHS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.39, ALogP 4.74, HBA 7, HBD 1, PSA 77.23, QED 0.49
Compound (SMILES): c1ccc(-c2ccc3c(-c4ccnc(Nc5ccc6c(c5)OCCO6)n4)cnn3n2)cc1
InChIKey: HJWJIQIDROUCNV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.45, ALogP 4.37, HBA 8, HBD 1, PSA 86.46, QED 0.46
Compound (SMILES): CCCN(CCC)c1c(F)c(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: KIXFJYQVZDZLCL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 398.53, ALogP 4.55, HBA 6, HBD 0, PSA 49.56, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1F)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: XIUQHMKNCTUUEM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 432.55, ALogP 4.95, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: QXLPFHJBVAVMOL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 366.51, ALogP 4.38, HBA 6, HBD 1, PSA 58.35, QED 0.7
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: GGFAWZQZGYUXOY-IERDGZPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 485.63, ALogP 4.29, HBA 6, HBD 4, PSA 103.45, QED 0.27
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: OGEPBWVHDWHFGF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 392.55, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2nc(-c3ccc(Cl)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIKey: AOMPLZSTGKLXGE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 522.09, ALogP 4.72, HBA 6, HBD 0, PSA 53.84, QED 0.4
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChIKey: YKSIUQZREKHXCH-AEFFLSMTSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.5, ALogP 1.89, HBA 5, HBD 4, PSA 124.76, QED 0.17
Compound (SMILES): Nc1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: XIZFUBDCRAUESN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 310.4, ALogP 4.36, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(NC)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: RCTSETQTWYCFHZ-JZVWYZPUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 418.41, ALogP -1.59, HBA 12, HBD 5, PSA 172.47, QED 0.31
Compound (SMILES): CNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OFZVELXCUDZJHE-BROWDQIMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 437.46, ALogP 0.39, HBA 11, HBD 4, PSA 143.37, QED 0.34
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(C(F)(F)F)cc4)n3)cnn2n1
InChIKey: LOAIUSJMQXSEBK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.34, ALogP 4.26, HBA 6, HBD 1, PSA 68, QED 0.58
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
InChIKey: OFLZPIHQIBEOQU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.84, ALogP 6.41, HBA 6, HBD 1, PSA 68, QED 0.3
Compound (SMILES): COc1c(Cl)cc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1Cl
InChIKey: LIIZQDKCZCZHLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 475.42, ALogP 4.73, HBA 4, HBD 2, PSA 74.59, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: DCVFPUZNCLIHIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 406.53, ALogP 3.42, HBA 4, HBD 2, PSA 74.59, QED 0.56
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
InChIKey: WFOPNLUSQIIBIX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 496.88, ALogP 6.28, HBA 7, HBD 1, PSA 77.23, QED 0.31
Compound (SMILES): FC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)ccc1Cl
InChIKey: YLIOQMZAOSFPMT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.3, ALogP 6.92, HBA 6, HBD 1, PSA 68, QED 0.29
Compound (SMILES): COc1ccc(/N=C/c2cn(-c3ccc(OC)cc3)cc2/C=N/c2ccc(OC)cc2)cc1
InChIKey: XIHHTRFAFJNCHR-LPHFKDDMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.52, ALogP 6, HBA 6, HBD 0, PSA 57.34, QED 0.32
Compound (SMILES): CCOC(=O)c1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)cc(-c2nc(-c3cccs3)no2)c1
InChIKey: NVWMYYSQEIFDAY-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human mast cell tryptase beta
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 534.61, ALogP 5.26, HBA 8, HBD 1, PSA 111.55, QED 0.32
Compound (SMILES): COc1ccc(-c2ccccc2Cn2cnc3c(SCc4ccc([N+](=O)[O-])cc4)ncnc32)cc1
InChIKey: MLIVZRDGTMCRPT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 483.55, ALogP 5.75, HBA 8, HBD 0, PSA 95.97, QED 0.12
Compound (SMILES): COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1cccc3ccccc13)C2
InChIKey: NIWXUQLICVVUGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.54, ALogP 3.58, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=C1NCCn2c(-c3ccc(Cl)cc3)c(/C=N/O)c3cccc1c32
InChIKey: RDHCHMJKRFYYEA-UFFVCSGVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 339.78, ALogP 3.51, HBA 4, HBD 2, PSA 66.62, QED 0.43
Compound (SMILES): COC(=O)C(=O)CC(=O)c1cn(C)c2cc3c(cc12)OCO3
InChIKey: JVOFECZSVPXCPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.27, ALogP 1.22, HBA 7, HBD 0, PSA 83.83, QED 0.37
Compound (SMILES): CCn1cc(C(=O)CC(=O)C(=O)OC)c2ccccc21
InChIKey: CLULSGGUQBPYDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.29, ALogP 1.98, HBA 5, HBD 0, PSA 65.37, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: IMTGUGLNCFNYNG-KWQFWETISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): CC(C)C[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FCIOTDXBRZKMDG-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): Oc1cc(-c2ccco2)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: ZXYPUZBZVXTGTD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 311.27, ALogP 4.31, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2nc(-c3ccc(C)cc3)cs2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: LUMLMWFOFBIUCG-BVAGGSTKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 577.75, ALogP 6.4, HBA 7, HBD 2, PSA 106.62, QED 0.21
Compound (SMILES): CCn1cc(/C(O)=C/C(=O)C(=O)O)c2cc3c(cc21)OCO3
InChIKey: WUTFOUAIWUVBPF-WZUFQYTHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.27, ALogP 1.94, HBA 6, HBD 2, PSA 97.99, QED 0.51
Compound (SMILES): CNCc1cccc(-c2cc3cccc4c3n2CCNC4=O)c1
InChIKey: QCAKFSWVNMXCGR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 305.38, ALogP 2.77, HBA 3, HBD 2, PSA 46.06, QED 0.78
Compound (SMILES): O=C1NCCn2c(-c3ccc(Cn4cccc4)cc3)cc3cccc1c32
InChIKey: VNJHSZOLWJECAT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 341.41, ALogP 3.9, HBA 3, HBD 1, PSA 38.96, QED 0.6
Compound (SMILES): COc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C
InChIKey: BLQLGEMORAKDCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 364.49, ALogP 4.99, HBA 4, HBD 0, PSA 38.5, QED 0.62
Compound (SMILES): COC(=O)C(=O)CC(=O)c1cc2ccccc2n1C
InChIKey: SYCHISINKXVHFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 1.49, HBA 5, HBD 0, PSA 65.37, QED 0.36
Compound (SMILES): COC(=O)C(=O)CC(=O)c1cc2cc3c(cc2n1C)OCO3
InChIKey: PTGGRIAREFSCEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.27, ALogP 1.22, HBA 7, HBD 0, PSA 83.83, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4ccccc4)c3)c[nH]c12
InChIKey: SOATXVGPQNCJSR-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.64, ALogP 3.24, HBA 6, HBD 4, PSA 128.36, QED 0.24
Compound (SMILES): Cc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: IUEXSERAHJBXBR-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.61, ALogP 4.2, HBA 5, HBD 4, PSA 94.22, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)CC12
InChIKey: PJYUGMQDFKZFAB-NPGWBMRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.64, ALogP 4.4, HBA 5, HBD 2, PSA 94.74, QED 0.45
Compound (SMILES): Oc1ccc2c(-c3nc4cc(O)ccc4o3)cccc2c1
InChIKey: GLVGKXBQPYTMGJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Cc1cc(O)c2cccc(-c3nc4ccc(O)cc4o3)c2c1
InChIKey: JBIMYQPMDQEGTO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 291.31, ALogP 4.37, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): CCn1c(/C(O)=C/C(=O)C(=O)O)cc2cc3c(cc21)OCO3
InChIKey: WPTFVEJBHVXXBH-WDZFZDKYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 303.27, ALogP 1.94, HBA 6, HBD 2, PSA 97.99, QED 0.51
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(I)cc1CO
InChIKey: UMYMNRFUWNCPOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter expressed in LCK PK1 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 383.23, ALogP 3.64, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4ccc(N)cc4)c3)c[nH]c12
InChIKey: YZDJJDUQLKLKMJ-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 528.66, ALogP 2.82, HBA 7, HBD 5, PSA 154.38, QED 0.16
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: ANSRLQBLINBKAG-YVLHZVERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.33, ALogP 3.24, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: QDQIUSLGZRFQED-QBBLHPJYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.71, ALogP 4.71, HBA 6, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(Cl)c4)c3)c[nH]c12
InChIKey: LULHGWBRKLGYQP-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 548.09, ALogP 3.89, HBA 6, HBD 4, PSA 128.36, QED 0.22
Compound (SMILES): [Br-].[Br-].c1c[n+](C[C@H]2C[C@@H]2C[n+]2ccc(N3CCCC3)cc2)ccc1N1CCCC1
InChIKey: BPCUFFUNEHLRAW-OXIQQVKJSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.54, ALogP 2.8, HBA 2, HBD 0, PSA 14.24, QED 0.73
Compound (SMILES): COc1cc2cc(C(=O)C3CC[N+](C)(Cc4ccccc4)CCC3O)sc2cc1OC
InChIKey: WCCVUCMETCYHRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 440.59, ALogP 4.52, HBA 5, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): COc1cc2cc(C(=O)C3CC[N+](C)(Cc4ccccc4)CCC3OC)sc2cc1OC
InChIKey: RANOFWRVYDDHPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.61, ALogP 5.17, HBA 5, HBD 0, PSA 44.76, QED 0.36
Compound (SMILES): CC1C(=O)N(c2ccc(N(C)C)cc2)C(=O)N2CCCC(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: QDQIUSLGZRFQED-WKJLOHSYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.71, ALogP 4.71, HBA 6, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): Oc1ccc2c(-c3ccc4c(Br)c(O)ccc4c3)noc2c1
InChIKey: WGDPWZLLOYPPLQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.18, ALogP 4.82, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): Oc1ccc2cc(-c3noc4ccc(O)cc34)ccc2c1
InChIKey: YYYAIZDBIRJKQS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3o2)c(O)c1
InChIKey: RGXSSCFRVTXICH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)CC(F)(F)F)c3)c[nH]c12
InChIKey: YKDNWJYCZMTUOT-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 519.57, ALogP 2.74, HBA 6, HBD 4, PSA 128.36, QED 0.31
Compound (SMILES): Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1
InChIKey: JHOZVRGNIYFYHE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-XHPANXIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-VTMRUAGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): Cc1cc(O)ccc1-c1nc2cc(O)cc(Br)c2o1
InChIKey: FAKNYSRJFRSEFB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 320.14, ALogP 3.98, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: PCWJJXZGAQSUKE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: O08537
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 252.23, ALogP 2.78, HBA 5, HBD 2, PSA 90.28, QED 0.69
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3F)oc12
InChIKey: BRMVQUBTTGWVNX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 289.24, ALogP 3.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1Cl
InChIKey: VBICEVQOHHQRLY-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Binding to holo-S100B protein
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): N#Cc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: KFAMKAYPLHSCFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.53, ALogP 5.04, HBA 3, HBD 0, PSA 30.27, QED 0.62
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc2ccccc2n1Cc1ccccc1
InChIKey: JWMOMKKBIXFXMQ-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.33, ALogP 3.24, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): C[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-LKNQHSCTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): CN(CC1CC1)C1CCc2ccc(O)cc2C1(C)C
InChIKey: SCBGTEQITGVAEG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](CC3CCC3)cc1)C2
InChIKey: XHRVEAIUOVPSMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.55, ALogP 4.01, HBA 4, HBD 0, PSA 39.41, QED 0.63
Compound (SMILES): CCOCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: VWDPERVYBORHQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.54, ALogP 3.25, HBA 5, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): [Br-].[Br-].c1cc(-c2ccc(C[n+]3ccc(N4CCCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIKey: COPHMLPTMRNPRB-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 504.72, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.29
Compound (SMILES): COc1cccc(Cn2cnc3c(SCc4ccc([N+](=O)[O-])cc4)ncnc32)c1
InChIKey: VPYZLOJCDDJBPX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.46, ALogP 4.08, HBA 8, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccsc3)cc1)C2
InChIKey: VSTZXOFXIHXLHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.58, ALogP 4.32, HBA 5, HBD 0, PSA 39.41, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccccc3)cc1)C2
InChIKey: UBOLSYAFJBJJBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.55, ALogP 4.26, HBA 4, HBD 0, PSA 39.41, QED 0.51