lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1
InChIKey: XTJVNDMNVIYGHY-QDMVCWPOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of wild type p53 protein binding to MDM2 in human HCT116 cells by immunoblot analysis
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 474.43, ALogP 4.83, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(I)cc1
InChIKey: HOZMXIPMJIGFMB-ZROIWOOFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 516.08, ALogP 3.36, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): COc1cncc(N2CCCNCCC2)c1
InChIKey: SHALYUZFJLUFSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 221.3, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): c1cncc(N2CCCNCCC2)c1
InChIKey: APYCQWZCHZQKRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 191.28, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Brc1ccc(N2CCCNCCC2)cn1
InChIKey: RKHOYJFLFFRBNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: GXAPJIXXSLQQBJ-ZTVFFDQVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against human LnCAP cell line with wild type p53
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 559.54, ALogP 4.19, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)c2ccc(O)cc2)OC1=O)C(C)C
InChIKey: YQMGTUAKPTUCGH-REZTVBANSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdeltaC1b in presence of phospholipid
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 390.48, ALogP 3.47, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): O=C(Nc1c(-c2ccccc2)cnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: UCQCMSNDKYLLFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 4.7, HBA 5, HBD 1, PSA 90.06, QED 0.4
Compound (SMILES): Clc1cncc(N2CCCNCCC2)c1
InChIKey: WLPPBIMGKKVATA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 225.72, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C=COc1cc(N2CCCNCCC2)cnc1Br
InChIKey: BCTMPICFFTZGMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 312.21, ALogP 2.56, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YTBYOWZWBDYLQF-BGLPIVGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against human LnCAP cell line with wild type p53
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 577.53, ALogP 4.33, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: OZDFESSMPXWZSP-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.31, ALogP 2.76, HBA 6, HBD 3, PSA 127.31, QED 0.52
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)c1
InChIKey: MFBIUOFKXQKEGQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.52, ALogP 2.11, HBA 9, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc(O)c2C#N)c1
InChIKey: PWZKDBYJLZTANB-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 434.48, ALogP 3.66, HBA 8, HBD 2, PSA 125.2, QED 0.33
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2
InChIKey: HSACVEKFGJAKFH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 416.43, ALogP 1.52, HBA 9, HBD 3, PSA 127.44, QED 0.49
Compound (SMILES): CCCc1c(OCCCn2nnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: CQTCWVWUQDCTSG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 462.43, ALogP 4.64, HBA 7, HBD 1, PSA 103.27, QED 0.36
Compound (SMILES): CCCc1c(OCCCN2C(=O)Cc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: WRGYDZSMTYBYJC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.45, ALogP 4.78, HBA 5, HBD 1, PSA 92.87, QED 0.45
Compound (SMILES): CCCc1c(OCCCN(C)c2ncc(CC(=O)O)s2)ccc2c(C(F)(F)F)noc12
InChIKey: OVJGYBFXJVQSHK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.47, ALogP 4.79, HBA 7, HBD 1, PSA 88.69, QED 0.44
Compound (SMILES): CCCc1c(OCCCN(C)c2cnc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIKey: YOZGUTZZNGXRCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.43, ALogP 4.12, HBA 7, HBD 1, PSA 101.58, QED 0.46
Compound (SMILES): CCCc1c(OCCCN(C)c2ncc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIKey: HNBMEVGNLQVKHO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.43, ALogP 4.12, HBA 7, HBD 1, PSA 101.58, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C3(CNC(=O)C4CCC4)CCC3)c2c1
InChIKey: XVUUMKGPWFVQTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 312.41, ALogP 3.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CC(=O)NCC1(c2cn(C)c3ccc(O)cc23)CCC1
InChIKey: TWMBBSVWNVQTEL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.35, ALogP 2.44, HBA 3, HBD 2, PSA 54.26, QED 0.9
Compound (SMILES): CCC(=O)NCC1(c2cn(C)c3ccc(O)cc23)CCC1
InChIKey: QYSQJWAHRVRDAH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 286.38, ALogP 2.83, HBA 3, HBD 2, PSA 54.26, QED 0.91
Compound (SMILES): CCCC(=O)NCC1(c2cn(C)c3ccc(O)cc23)CCC1
InChIKey: RKXLRISGOPUHPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 300.4, ALogP 3.22, HBA 3, HBD 2, PSA 54.26, QED 0.89
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccccc2O)C(=O)O1)C(C)C
InChIKey: JMFMLMIFLPJDAR-RQZCQDPDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.48, ALogP 3.32, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2cccc(O)c2)C(=O)O1)C(C)C
InChIKey: RVAQAGBJRHKGNK-CAOOACKPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.48, ALogP 3.32, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccc(O)cc2)C(=O)O1)C(C)C
InChIKey: JKERAVGYQRGKNA-RQZCQDPDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.48, ALogP 3.32, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): C1=Cc2nc1cc1ccc([nH]1)c(-c1ccccc1)c1nc(cc3ccc([nH]3)c2-c2ccccc2)C=C1
InChIKey: FNNOEKVUXXVPAI-DUVOQLPESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosine interaction by AlphaScreen assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.56, ALogP 7.99, HBA 2, HBD 2, PSA 57.36, QED 0.27
Compound (SMILES): Cn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: MOMXOJMYNNYSSO-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 462.29, ALogP 2.89, HBA 6, HBD 3, PSA 121.52, QED 0.52
Compound (SMILES): CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: XYWVQRVWQOAUHV-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.34, ALogP 3.58, HBA 6, HBD 2, PSA 110.52, QED 0.5
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: LPMQNRPGEQBSQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.81, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): Cn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: NKMZFGYUMYFYSM-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.3, ALogP 3.78, HBA 6, HBD 2, PSA 110.52, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: WPRZWONATNXRPZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 525.03, ALogP 5.63, HBA 8, HBD 2, PSA 110.37, QED 0.27
Compound (SMILES): N#Cc1cc(OCCOCC2CC2)ccc1OCC(O)CNCCNC(=O)Nc1ccc(O)cc1
InChIKey: VAWYRUMIUGPAEX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.55, ALogP 2.22, HBA 8, HBD 5, PSA 145.1, QED 0.19
Compound (SMILES): COC(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O
InChIKey: CWYRXMARIDXJHG-LBPRGKRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.35, ALogP 0.81, HBA 7, HBD 2, PSA 119.75, QED 0.78
Compound (SMILES): C=COc1cc(N2CCCNCC2)cnc1Br
InChIKey: FRXNJQHCVWNOGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 298.18, ALogP 2.17, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: YNRFHLYLCWXFFX-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.45, ALogP 2.38, HBA 7, HBD 2, PSA 119.75, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: HWDLYLCQKJBOBC-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.44, ALogP 1.98, HBA 7, HBD 2, PSA 119.75, QED 0.76
Compound (SMILES): N#Cc1ccc(C(=O)N(C(=O)c2ccc(C#N)cc2)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: QYQLQRQCKPHTKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 493.53, ALogP 5.77, HBA 6, HBD 0, PSA 102.78, QED 0.29
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)c2ccccc2)C(=O)O)cc1
InChIKey: HJPINCWGHNTPPE-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.47, ALogP 2.3, HBA 6, HBD 2, PSA 113.76, QED 0.59
Compound (SMILES): COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: URESEGUVVXUPCQ-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.46, ALogP 1.43, HBA 8, HBD 3, PSA 139.98, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ncc(C(=O)O)cc2Cl)N1
InChIKey: ULLYVWJUMAKNAI-DYEKYZERSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 378.82, ALogP 1.45, HBA 6, HBD 2, PSA 115.55, QED 0.8
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
InChIKey: POKSZIQBBZUBDJ-OLILMLBXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 expressing MCF7 cells by BrdU proliferation assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 563.48, ALogP 6.91, HBA 3, HBD 1, PSA 77.92, QED 0.24
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: YOQRDFGCIVWWAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)cc12
InChIKey: QXIUMMLTJVHILT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat wild type beta-1 adrenergic receptor expressed in CHO cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 287.36, ALogP 2.17, HBA 4, HBD 3, PSA 81.07, QED 0.79
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
InChIKey: JBLUMBNIBNHRSO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat beta-1 adrenergic receptor Y356F mutant expressed in CHO cells
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 413.26, ALogP 2.77, HBA 4, HBD 3, PSA 81.07, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: IVZWCRHGQVADCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 4.7, HBA 5, HBD 1, PSA 90.06, QED 0.4
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](CO)N1
InChIKey: FLKQWRKCBBAAGE-GUBZILKMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Radioligand Binding Assay: Radioligand dose-displacement binding assays for u-opioid receptors used 0.2nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 uL binding buffer (10mM MgCl2, 1mM EDTA, 5% DMSO, 50mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 hr at about 25C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard, Meriden, Conn.) presoaked in 0.5% polyethylemimine using a 96-well tissue harvester (Brandel, Gaithersburg, Md.) followed by performing three filtration washes with 500uL of ice-cold binding buffer. Filter plates were subsequently dried at 50C for 2-3 hours. BetaScint scintillation cocktail (Wallac, Turku, Finland) was added (50uL/well), and plates were counted using a Packard Top-Count for 1 min/well.
Measurement: Ki = 13470 nM (pChEMBL 4.869999885559082)
Descriptors: MW 223.28, ALogP -0.39, HBA 4, HBD 2, PSA 76.36, QED 0.67
Compound (SMILES): CCOCCOCCNC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZOQMIWFGQWNELR-YREYQUTJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1682.39
Compound (SMILES): CCOCCOCCNC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)NCCOCCOCC)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: SBFGSDMSQKRGHN-PSNAQQIESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1768.52
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LNZWDWPFTHLSHQ-WFLSRWDRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11-beta-HSD1 transfected in intact HEK293 cells
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 604.83, ALogP 8.29, HBA 5, HBD 1, PSA 89.9, QED 0.35
Compound (SMILES): N=C(NCCCNCCCCCCCNCCCNC(=N)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: LCERISQHBYPRJX-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 717.06, ALogP 7.57, HBA 4, HBD 8, PSA 119.88, QED 0.02
Compound (SMILES): N=C(NCCCNCCCCCCCNCCCNC(=N)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: AZSDILCNTZUTHM-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 689.01, ALogP 6.79, HBA 4, HBD 8, PSA 119.88, QED 0.02
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)cnc2Cl)N1
InChIKey: PBKKSVSTEODBGF-AGIUHOORSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 378.82, ALogP 1.45, HBA 6, HBD 2, PSA 115.55, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)c[n+]([O-])c2Cl)N1
InChIKey: WAIZXDRVXGIBOS-AGIUHOORSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 394.82, ALogP 0.69, HBA 6, HBD 2, PSA 129.6, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: KIALCSMRIHRFPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 384.4, ALogP 4.7, HBA 5, HBD 1, PSA 90.06, QED 0.4
Compound (SMILES): Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: SDQKXZWRNGVHOC-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.34, ALogP 2.55, HBA 7, HBD 3, PSA 130.75, QED 0.41
Compound (SMILES): Cn1ncc(OCCN2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: FUCBSFYEWUNIOP-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.45, ALogP 2.89, HBA 8, HBD 2, PSA 122.99, QED 0.38
Compound (SMILES): O=C(Nc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIKey: UUVRLWUZZUEUAS-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 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2
InChIKey: CTOPQASYIWIPDN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 512.59, ALogP 2.72, HBA 9, HBD 2, PSA 132.64, QED 0.44
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: JYHRBJVBNRDAJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.51, ALogP 4.31, HBA 6, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Cl)c1
InChIKey: YPMDOGSZRWVDOZ-WWGRRREGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 411.91, ALogP 1.76, HBA 6, HBD 1, PSA 99.5, QED 0.79
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: IZQSVPBOUDKVDZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 by EROD assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: AVPVBJWFJVXXIM-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.44, ALogP 4.89, HBA 6, HBD 2, PSA 110.52, QED 0.42
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIKey: BGEGUNBZIDUNMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PKRZILVZTYDKNH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 363.82, ALogP 3.71, HBA 5, HBD 0, PSA 65.37, QED 0.66
Compound (SMILES): O=C(O)C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: UHDVYHWPJKKLPO-IRLDBZIGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 expressing MCF7 cells by BrdU proliferation assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 595.22, ALogP 5.95, HBA 3, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)[nH]n1)c1ccc2c(c1)OCO2
InChIKey: CTHYLBXDQVAGEJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.5, ALogP 3.31, HBA 7, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): CCCc1c(OCCCn2ncc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: ZFCIXIWMXLHUDY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 461.44, ALogP 5.25, HBA 6, HBD 1, PSA 90.38, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Br)c1
InChIKey: WGJFTYPGQUZPEL-WWGRRREGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 456.36, ALogP 1.87, HBA 6, HBD 1, PSA 99.5, QED 0.73
Compound (SMILES): N#Cc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)c2ccccc2)c1
InChIKey: FWCUCSSOOCMGQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1
InChIKey: GQJIQKLWZMQQGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.3, ALogP 3.88, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(O)nccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LNNKVVBFVNQCFM-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 410.48, ALogP 4.43, HBA 5, HBD 3, PSA 97.05, QED 0.38
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(Br)c3c(c2)OCO3)N1
InChIKey: FRKUDFVIJFQAQF-XUJVJEKNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 422.28, ALogP 2.19, HBA 6, HBD 1, PSA 83.82, QED 0.8
Compound (SMILES): COc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)c2ccccc2)c1
InChIKey: PHJRGBLZBGYLSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 369.42, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): CCCC(=O)NCC(C)(C)c1cn(C)c2ccc(OC)cc12
InChIKey: NZWXLQGBITVFAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 302.42, ALogP 3.38, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): COc1ccc2c(c1)c(C(C)(C)CNC(=O)C1CCC1)cn2C
InChIKey: BYKMJQBTDAIGIH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 314.43, ALogP 3.38, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): N#Cc1ccc(C(=O)/N=c2\cc(-c3ccccc3)n(C(=O)c3ccc(C#N)cc3)n2-c2ccccc2)cc1
InChIKey: YEWMBAYIACHSIH-RIHQVDFKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.53, ALogP 5.12, HBA 6, HBD 0, PSA 103.94, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: RXGKEAWLRDYIJZ-DTQAZKPQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 410.43, ALogP 5.1, HBA 5, HBD 1, PSA 90.06, QED 0.27
Compound (SMILES): O=C(O)CCCCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: JFDPWVMFHFOLFW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 expressing MCF7 cells by BrdU proliferation assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 681.31, ALogP 6.21, HBA 4, HBD 2, PSA 115.22, QED 0.21
Compound (SMILES): O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1
InChIKey: FYEHYMARPSSOBO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.32, ALogP 3.59, HBA 3, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CO)N1
InChIKey: QWEWPBRDYZVGBR-NGJRWZKOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta galactosidase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 175.23, ALogP -1.16, HBA 4, HBD 4, PSA 72.72, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(C1(CNC(C)=O)CC1)cn2C
InChIKey: QYLJDEFRASSFCW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 43.26, QED 0.93
Compound (SMILES): CCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CC1
InChIKey: HQKBGAXBQQUIAF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 286.37, ALogP 2.74, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CCCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CC1
InChIKey: GIVWHZIVPDPHPL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 300.4, ALogP 3.13, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): c1ccc(-c2cn(-c3cc(-c4ccccc4)nn3-c3ccccc3)nn2)cc1
InChIKey: VAULVTRHVWLGKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.42, ALogP 4.79, HBA 5, HBD 0, PSA 48.53, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C(C)CNC(C)=O)c2c1
InChIKey: CKJPQNIMWAHOBV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 246.31, ALogP 2.42, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): O=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(Cl)cc1
InChIKey: TUBDEXWKZSAMKH-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.9, ALogP 5.18, HBA 6, HBD 1, PSA 80.91, QED 0.34
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2ccc(Cl)cc2)n1
InChIKey: YBWHJLWKGZIQNQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.83, ALogP 3.52, HBA 5, HBD 2, PSA 75.11, QED 0.62
Compound (SMILES): C[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C
InChIKey: JUNGTNHTGUINCM-PJGSTNTHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17betaHSD1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.93, ALogP 7.78, HBA 4, HBD 3, PSA 103.7, QED 0.3
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCCl)cc23)c1
InChIKey: ZXLPAHMADMWUCE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.83, ALogP 4.04, HBA 4, HBD 3, PSA 78.94, QED 0.6
Compound (SMILES): CCCc1c(OCCCN2C(=O)Cc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: JBHHUSIDAMWIJB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.42, ALogP 4.86, HBA 5, HBD 1, PSA 92.87, QED 0.48
Compound (SMILES): CCOCCOCCNC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(=O)NCCOCCOCC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: CVCAFAIEMDULSV-DDUVZUEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 1767.54
Compound (SMILES): CONC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)NOC)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: COYAMLZVRAKJQE-BDFCJXLCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 1930.67
Compound (SMILES): CCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: OCCPJKIXZQNDKI-IOOQXIEXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1623.32
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: FTQDJVZNPJRVPG-XWEVEMRCSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 49860 nM (pChEMBL 4.300000190734863)
Descriptors: MW 512.73, ALogP 6.98, HBA 4, HBD 1, PSA 80.67, QED 0.4
Compound (SMILES): N=C(NCCCNCCCNCCCNC(=N)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: DOJDPTJWDGGRDZ-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 660.96, ALogP 6.01, HBA 4, HBD 8, PSA 119.88, QED 0.03
Compound (SMILES): N=C(NCCCNCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
InChIKey: POEXTYGXQORBDL-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 745.04, ALogP 5.06, HBA 6, HBD 12, PSA 191.64, QED 0.03
Compound (SMILES): N=C(NCCCNCCCNCCCNC(=N)NC(=N)NCC(c1ccccc1)c1ccccc1)NC(=N)NCC(c1ccccc1)c1ccccc1
InChIKey: CYSDYFCAHQPOLS-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 716.98, ALogP 4.28, HBA 6, HBD 12, PSA 191.64, QED 0.04
Compound (SMILES): CCCCCCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: CYCBCOVMSJIGBZ-JZMKHTGVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1746.48
Compound (SMILES): CCOCCOCCNC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: RFHXQLSFVJDYMA-FUIBGKRTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1779.46
Compound (SMILES): C/C=C1\C2C=C(C)C[C@]1(N)CC(NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2(C)C
InChIKey: VQEZQHKNDTXZIP-JQSZVGLKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.8, ALogP 7.47, HBA 4, HBD 3, PSA 62.97, QED 0.23
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(CCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: AORBCLGGYNFMGN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.48, ALogP 6.24, HBA 5, HBD 1, PSA 77.49, QED 0.28
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: WJPMVXGXXLNBEN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.43, ALogP 5.92, HBA 5, HBD 1, PSA 77.49, QED 0.34
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MZNOXHQFXHQCRQ-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 expressing MCF7 cells by BrdU proliferation assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 684.88, ALogP 7.51, HBA 3, HBD 1, PSA 77.92, QED 0.2
Compound (SMILES): O=C(CSc1nccc(-c2csc(-c3ccccc3)n2)n1)Nc1cc(Cl)cc(Cl)c1
InChIKey: LILOEJREEQFTPM-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.41, ALogP 6.3, HBA 6, HBD 1, PSA 67.77, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1C
InChIKey: JTABVHWBBCBYGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.45, ALogP 5.41, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): C/C=C1\C2C=C(C)C[C@]1(N)CC(NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
InChIKey: CNCWLWGSZNPHQK-PBGATDJESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 486.75, ALogP 6.84, HBA 4, HBD 3, PSA 62.97, QED 0.25
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N2CCCCC2C)C(=O)O)cc1
InChIKey: JVMSOORAPUAHHJ-JRZJBTRGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.49, ALogP 2.04, HBA 6, HBD 2, PSA 113.76, QED 0.73
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIKey: WFRPBCOZTLVAQN-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 expressing MCF7 cells by BrdU proliferation assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 700.88, ALogP 7.39, HBA 4, HBD 1, PSA 87.15, QED 0.19
Compound (SMILES): Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YCYMAXCEGBEEOT-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.4, ALogP 3.78, HBA 6, HBD 2, PSA 104.53, QED 0.5