lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C[C@H](OC(C)=O)[C@H](O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C
InChIKey: IGQMBQQLKAUYLJ-XMTZKCFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]diprenorphine binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 2.71, HBA 8, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2c(c1)OCCO2
InChIKey: CCCAZXHLWPASRC-QHHAFSJGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.4, ALogP 3.36, HBA 6, HBD 1, PSA 72.92, QED 0.74
Compound (SMILES): O=C(CCC1CCCCC1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: XNVWISKLIIVBQH-PGMHBOJBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.38, ALogP 6.14, HBA 3, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): O=C(NC1CC1)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: RXVHNQJRLPWMJA-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 600.62, ALogP 5.11, HBA 5, HBD 3, PSA 76.71, QED 0.27
Compound (SMILES): CC(C)NC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: JKJSJPHXCRZLKD-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 602.63, ALogP 5.35, HBA 5, HBD 3, PSA 76.71, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: PPKCWGLTAGNYCP-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 616.66, ALogP 5.74, HBA 5, HBD 3, PSA 76.71, QED 0.25
Compound (SMILES): O=C(NCc1ccccc1F)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: CJYACAQSCXVWGG-WJOKGBTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 668.67, ALogP 6.29, HBA 5, HBD 3, PSA 76.71, QED 0.16
Compound (SMILES): O=C(NCCO)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: YITJJGWDWIIORX-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 604.6, ALogP 3.94, HBA 6, HBD 4, PSA 96.94, QED 0.24
Compound (SMILES): O=C(NC1CCCC1)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: JAOFTGJUMOHSQY-GDLZYMKVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 628.67, ALogP 5.89, HBA 5, HBD 3, PSA 76.71, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: YUWGYIKUNIEZHJ-RMKNXTFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 281.31, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2cccnc2c1
InChIKey: GFYCXLQAPXNSNG-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 426.44, ALogP 5.29, HBA 4, HBD 1, PSA 58.12, QED 0.58
Compound (SMILES): O=C(O)CCC(=O)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O
InChIKey: XDKQTRIIZQKNSG-PTNGSMBKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.24, ALogP 3.49, HBA 4, HBD 3, PSA 112.93, QED 0.39
Compound (SMILES): Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CC4CCC(C3)O4)c2)cc1
InChIKey: NJAUDUPYDIZYIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase mediated LTB4 synthesis in A-23187 simulated human whole blood
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.55, ALogP 4.4, HBA 5, HBD 1, PSA 70.14, QED 0.67
Compound (SMILES): O=C(CC1CCCC1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: WRZNOKBKXLJWIW-UYRXBGFRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.33, ALogP 5.36, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccccc3)cc2)Oc2ccccc21
InChIKey: FMUGUAKWPMKECV-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Inhibitory concentration against beef liver Vitamin K epoxide reductase (vitamin K 2,3-epoxide reductase)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.5, ALogP 6.82, HBA 4, HBD 1, PSA 59.67, QED 0.31
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCc1ccccc1
InChIKey: OPWBUFJRFSZXEP-MGBGTMOVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 621.81, ALogP 5.75, HBA 6, HBD 3, PSA 89.7, QED 0.15
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCc1ccccc1
InChIKey: HFRUIEKJXDTIDW-JGCGQSQUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 638.86, ALogP 6.48, HBA 7, HBD 2, PSA 73.91, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: OBSYBRPAKCASQB-FBCTZMOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(CCCCC1CCSS1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AJUUAUZWBQPTFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human recombinant acetylcholinesterase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 429.66, ALogP 5.36, HBA 5, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2cccnc12
InChIKey: PYEXDOZLZKSZFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.36, ALogP 5.49, HBA 3, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1F
InChIKey: FBFHEVFNOXCQBY-FNORWQNLSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.35, ALogP 3.76, HBA 5, HBD 0, PSA 53.99, QED 0.56
Compound (SMILES): O=C(Nc1ccc2ccn(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1
InChIKey: CPFBZMFUCGHBAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 444.51, ALogP 4.51, HBA 5, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC[C@@H]3CC[C@]21C
InChIKey: OSTFRKZGMLPFHB-DNMBFCBBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.49, ALogP 3.47, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): CCC1=N[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@H](c2ccc(O)cc2)N1
InChIKey: YSPZCXSHEWGXRL-BJKOFHAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha in MCF-7-2a cells at 10 uM
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.53, ALogP 4.45, HBA 5, HBD 2, PSA 57.09, QED 0.73
Compound (SMILES): COc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1
InChIKey: SXBHAAVNYFTFJG-WAYWQWQTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 252.36, ALogP 4.79, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): Nc1nc(=O)n([C@H]2CS[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1F
InChIKey: WIEOLFZNMKSGEX-RITPCOANSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.19, ALogP -0.1, HBA 12, HBD 5, PSA 229.96, QED 0.3
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(-c2ccc3ccccc3c2)nc2ccccc12
InChIKey: SHEMKMWVFCDWLR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.58, ALogP 6.37, HBA 4, HBD 1, PSA 41.05, QED 0.35
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: UFYGJMFVZVVSBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.55, ALogP 5.14, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(COc2ccccc2)nc2ccccc12
InChIKey: ZVBXMLGSDGMGSN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.55, ALogP 5.13, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: YFNSNDGQKLOJEG-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 517.53, ALogP 4.61, HBA 5, HBD 2, PSA 61.6, QED 0.41
Compound (SMILES): CC(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RLLAQGUARIWLLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.81, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: UDKZGAJICQNPNZ-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)CC1
InChIKey: CSCALARMRWAOKB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.54, ALogP 5.49, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1
InChIKey: UHXZDVLZKCQABF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 5.72, HBA 4, HBD 1, PSA 68.65, QED 0.34
Compound (SMILES): CO/C(=C\c1cc(F)c(OC)c(F)c1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: NLLPNEJVBYJALY-NVNXTCNLSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.37, ALogP 3.87, HBA 6, HBD 0, PSA 63.22, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)Nc2cccc3cnccc23)cc1
InChIKey: RICVVBNMZMLYBT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 334.42, ALogP 5.28, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CSc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: GYHZBYPKMNZJKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.41, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1O
InChIKey: YCHQRKYXGAHYHC-VMPITWQZSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1
InChIKey: VILIDDZBEXSSLV-JKSUJKDBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 by RIA
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 497.49, ALogP 4.31, HBA 7, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CC(C)OC(=O)N1C[C@H](S)CC1CNCc1cc(F)ccc1F
InChIKey: KPTREEYKORVOGB-ARLHGKGLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 by RIA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.43, ALogP 2.97, HBA 4, HBD 2, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: VMHDGEAEYAEKDC-XUZVUQJVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(C(=O)Nc2ccccc2)nc2ccccc12
InChIKey: PIHADFDCPYTOHF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.55, ALogP 4.8, HBA 5, HBD 2, PSA 70.15, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: ZURBJDMSPHHJIC-LANXURAOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.44, ALogP 3.66, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(C2CC2C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: ZODZKHUBOYRAIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.45, ALogP 4.5, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CC(C)Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BCHAIBKMOIIFTL-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.42, ALogP 4.31, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COC(=O)C(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWGSCYNYGGFEOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.82, ALogP 3.94, HBA 4, HBD 0, PSA 60.44, QED 0.73
Compound (SMILES): O=C(CCC1CCCC1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: HISLGEVELWMHGP-HKWRFOASSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 458.35, ALogP 5.75, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cn(Cc2cc(O)nc(O)n2)cn1
InChIKey: XUICQRQYPVRQTC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 237.17, ALogP 0.04, HBA 8, HBD 2, PSA 127.2, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cn(Cc2nc(O)nc(O)c2Cl)cn1
InChIKey: SGTJZAHLXLCQGW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 271.62, ALogP 0.69, HBA 8, HBD 2, PSA 127.2, QED 0.62
Compound (SMILES): COc1ccc(/C(C)=C/c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: SHVSIJQTBJWBAO-XYOKQWHBSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.38, ALogP 3.99, HBA 5, HBD 1, PSA 57.15, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NCCO3)cc1
InChIKey: JJHKVNJBDRGMKW-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.44, ALogP 4.44, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1
InChIKey: CRJCMPVAZDKUKX-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.42, ALogP 3.97, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: WSUWAYJJAKDSCO-GGJONWOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.48, ALogP 3.53, HBA 4, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): NC1=NCc2c(ncn2[C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C1=O
InChIKey: UOKJOXGBXPVQIX-POYBYMJQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.2, ALogP -0.04, HBA 12, HBD 5, PSA 242.32, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VGIVGIXVJZXIDZ-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)CCC1C(c2ccccc2)=NN(C)C1c1ccc(Cl)cc1
InChIKey: KATLIWHBKOOPTD-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity for human Urotensin 2 receptor
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.94, ALogP 5.08, HBA 3, HBD 0, PSA 18.84, QED 0.68
Compound (SMILES): CCN(CC)CCC1C(c2ccccc2)=Nc2ccccc2SC1c1ccc(Cl)cc1
InChIKey: RKMHAQQHRMTUGO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity for human Urotensin 2 receptor
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.06, ALogP 7.66, HBA 3, HBD 0, PSA 15.6, QED 0.37
Compound (SMILES): CCCCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: OOZQERIPPMVBFT-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.42, ALogP 4.45, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COC(=O)C1=C[C@H](O)[C@H](OC(C)=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C
InChIKey: MKTFCDSHCGDUDE-XMTZKCFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 2.71, HBA 8, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)[nH]n1
InChIKey: NTMADESEDXKNFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.88, ALogP 4.98, HBA 4, HBD 3, PSA 91.93, QED 0.56
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IEBFRRATFZBOGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human recombinant acetylcholinesterase
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 457.71, ALogP 6.14, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: DZZKIEPRZCBGHN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.54, ALogP 4, HBA 5, HBD 2, PSA 50.18, QED 0.68
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UJYFHDXYPAFONC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human recombinant acetylcholinesterase
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 499.79, ALogP 7.31, HBA 5, HBD 2, PSA 54.02, QED 0.21
Compound (SMILES): CC(C)CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: KOYKOWFMIFLPJS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.62, ALogP 5.03, HBA 5, HBD 2, PSA 50.18, QED 0.56
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCCC4)CC3)cc2)c1
InChIKey: NYTXFAONXOFVQE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 483.66, ALogP 5.7, HBA 5, HBD 2, PSA 50.18, QED 0.5
Compound (SMILES): COc1cc(OC)cc(OCc2ccc(C(=O)O)cn2)c1
InChIKey: IMQKPZWWKPJCLH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.29, ALogP 2.38, HBA 5, HBD 1, PSA 77.88, QED 0.88
Compound (SMILES): CC(C)C/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIKey: SHGJSGCAJRTIIG-XDJHFCHBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.53, ALogP 5.82, HBA 3, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: BCLVOHWVSOVRMZ-XVNBXDOJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.32, ALogP 3.83, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CC(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: VOVCAFWIQXNUIB-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 603.62, ALogP 5.78, HBA 6, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): CCNC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: VITHTUWCONJLQU-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 588.6, ALogP 4.97, HBA 5, HBD 3, PSA 76.71, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OCCO3)cc1
InChIKey: JMQLBKXINAXGLB-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.4, ALogP 4.37, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: SLGLZEJKMBCODK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.78, ALogP 5.7, HBA 5, HBD 0, PSA 22.19, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: XNVSMXIZNGAENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.72, ALogP 3.42, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CCOc1cc(/C=C\c2ccc(OC)c(O)c2)cc(OCC)c1OCC
InChIKey: ZYTHTIHLBPZGHG-HJWRWDBZSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.43, ALogP 4.77, HBA 5, HBD 1, PSA 57.15, QED 0.65
Compound (SMILES): COc1ccc(/C=C\c2ccccc2)cc1O
InChIKey: QVPJESIABXRENB-FPLPWBNLSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC[C@H](CCCN=C(N)N)NC1=O
InChIKey: JKANIVVWNSCSKL-RDPOUHODSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 701.83, ALogP -0.22, HBA 8, HBD 11, PSA 274.96, QED 0.07
Compound (SMILES): Nc1ccccc1C(=O)NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WCPFRPNMWXGWQY-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 419.36, ALogP 3.68, HBA 4, HBD 2, PSA 61.6, QED 0.55
Compound (SMILES): O=C(O)c1ccc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1
InChIKey: GRCZXWCYJPSQLK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.48, ALogP 5.52, HBA 5, HBD 1, PSA 77.88, QED 0.35
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2I)cc1)NC(=O)C(O)c1ccccc1
InChIKey: SVEQLXFRJXZKEP-RGEXLXHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 515.3, ALogP 4.36, HBA 4, HBD 3, PSA 95.86, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: YLBPZOXTAOZQED-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.4, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CN(C(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2
InChIKey: XZCXTIFRGDGSBA-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 351.45, ALogP 4.43, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)CCC(=O)O)cc1
InChIKey: BDTXEMMMBFGWFG-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 409.48, ALogP 4.64, HBA 4, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKQUOJNKFKRJJT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.74, ALogP 3.44, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Cc1nccn1-c1ccc(Sc2cccc([C@]3(C(N)=O)CC4CC[C@H](C3)O4)c2)cc1
InChIKey: NJAUDUPYDIZYIU-XARDSYGASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase mediated LTB4 synthesis in A-23187 simulated human whole blood
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.55, ALogP 4.4, HBA 5, HBD 1, PSA 70.14, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(/C=C/CNc2ccc3c(c2)OCCO3)cc1
InChIKey: NIHFZYNITGYTTO-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 323.44, ALogP 4.88, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: SKELLLNCSZWXGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.44, ALogP 4.33, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2cc(Cl)cc(Cl)c2)n1
InChIKey: SZDIGVPQDRTSSA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.38, ALogP 5.28, HBA 5, HBD 1, PSA 50.28, QED 0.54
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VSZMAQGFUVAACQ-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 370.42, ALogP 3.05, HBA 3, HBD 2, PSA 83.63, QED 0.85
Compound (SMILES): CCC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIKey: VPWBEIUMAJCDIT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): Cc1ccc(C=O)cc1
InChIKey: FXLOVSHXALFLKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 120.15, ALogP 1.81, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): COc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1F
InChIKey: MZVXBMQFWPMYED-WAYWQWQTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 270.35, ALogP 4.93, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): CCOc1cc(/C=C\c2ccc(OC)c(F)c2)cc(OCC)c1OCC
InChIKey: RJQUGRQWWZIMER-HJWRWDBZSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.43, ALogP 5.2, HBA 4, HBD 0, PSA 36.92, QED 0.58
Compound (SMILES): Nc1cccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: FWYMLODBNSUZMM-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.36, ALogP 3.68, HBA 4, HBD 2, PSA 61.6, QED 0.55
Compound (SMILES): COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1F
InChIKey: HOTCJDIFBMQISC-XYOKQWHBSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.38, ALogP 4.15, HBA 5, HBD 0, PSA 53.99, QED 0.55
Compound (SMILES): O=C(NCC#CCN1CC2CC2C1)C(O)(c1ccccc1)c1ccccc1
InChIKey: MFYWTFAQMMIPBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.46, ALogP 1.99, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIKey: PTXFUOFGDDVWNW-XYOKQWHBSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 3.92, HBA 7, HBD 0, PSA 97.13, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GBFCRFCLNSWPNN-ZVLPMZLHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.49, ALogP 2.79, HBA 8, HBD 1, PSA 112.27, QED 0.72
Compound (SMILES): Clc1ccc2ccc(Cl)cc2c1
InChIKey: DWBQZSYTSNYEEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: VGXFIZVZRKZEGJ-XNRHGJAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 404.46, ALogP 2.82, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): Oc1ccc([C@@H]2N=CN[C@@H]2c2ccc(OCCN3CCCCC3)cc2Cl)c(Cl)c1
InChIKey: JLVDPPIAEWJQPN-FCHUYYIVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effective concentration against estrogen receptor alpha of MCF-7-2a cells
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.37, ALogP 4.98, HBA 5, HBD 2, PSA 57.09, QED 0.67
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: CPLFUAYNZKWBMW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.52, ALogP 5.22, HBA 4, HBD 1, PSA 41.05, QED 0.57
Compound (SMILES): O=C(CCC1CCCC1)N/C(=C\c1ccc(Oc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: WHOTVOLJURNCHQ-HKWRFOASSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.45, ALogP 6.01, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2cccnc2c1
InChIKey: XCVQPMMHCHOHBL-VMPITWQZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.41, ALogP 4.14, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: SFENXHDDTGTDQM-BJMVGYQFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 323.39, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RTRMUACSBJWYCR-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): O=C(CC1CCCCC1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: SGFVCBBWWOTNEQ-ZHZULCJRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.35, ALogP 5.75, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): Nc1c[n+](Cc2nc(O)nc(O)c2Br)c[nH]1
InChIKey: DWGNYUNINKFEKS-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 287.1, ALogP -0.1, HBA 5, HBD 4, PSA 111.93, QED 0.58
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FUZSKXNTSYMEMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human recombinant acetylcholinesterase
Measurement: IC50 = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 443.68, ALogP 5.75, HBA 5, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(F)c(OC)c(F)c2)cc(OC)c1OC
InChIKey: HTYJDJGCSJAUHZ-AATRIKPKSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.34, ALogP 3.9, HBA 5, HBD 0, PSA 53.99, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(F)c(OC)c(F)c2)c(OC)c1OC
InChIKey: CETSHXXRKLPUFX-FNORWQNLSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 364.34, ALogP 3.9, HBA 5, HBD 0, PSA 53.99, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(O)c(O)c(O)c2)c(OC)c1OC
InChIKey: KWXZKQIRLLJUHU-GQCTYLIASA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.34, ALogP 2.73, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OKOXMIDOARJMIV-WAMOPIEASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 360.86, ALogP 4.01, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(CCc2ccccc2)nc2ccccc12
InChIKey: UBVRNHDUSWETAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.58, ALogP 5.34, HBA 4, HBD 1, PSA 41.05, QED 0.48
Compound (SMILES): O=C(CO)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O
InChIKey: RYOALEOHXHJXNR-ZROIWOOFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.21, ALogP 2.62, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): O=C(N[C@H](Cc1c[nH]cn1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCc1ccccc1
InChIKey: YOOWHGMISVYFBR-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 572.74, ALogP 3.99, HBA 7, HBD 3, PSA 102.59, QED 0.22
Compound (SMILES): O=C(N[C@H](Cc1cscn1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCc1ccccc1
InChIKey: FXAQTNUNDLDIEK-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 589.79, ALogP 4.72, HBA 8, HBD 2, PSA 86.8, QED 0.23
Compound (SMILES): O=S(=O)(Cc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: HHEQSSURHUQFCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.73, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.87
Compound (SMILES): CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOSYQGFFLMGHTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 316.76, ALogP 4.15, HBA 2, HBD 0, PSA 34.14, QED 0.85