lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Oc1cccc(N(CCCCCCN2CCN(c3ccccc3)CC2)Cc2ccccc2)c1
InChIKey: PZBGHMUOISOWJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 443.64, ALogP 5.78, HBA 4, HBD 1, PSA 29.95, QED 0.38
Compound (SMILES): CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1
InChIKey: ISNBJLXHBBZKSL-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.43, ALogP 3.5, HBA 7, HBD 2, PSA 97.39, QED 0.73
Compound (SMILES): NC(=O)COc1cccc(/C=C2\SC(=O)NC2=O)c1
InChIKey: OBSGPFRBIFUYIR-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 278.29, ALogP 0.87, HBA 5, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1OCC(N)=O
InChIKey: HBSZIOAQHMMESL-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.32, ALogP 0.88, HBA 6, HBD 2, PSA 107.72, QED 0.78
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC(N)=O
InChIKey: IPCMWXZQHPWPDJ-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 308.32, ALogP 0.88, HBA 6, HBD 2, PSA 107.72, QED 0.78
Compound (SMILES): NC(=O)COc1cccc(/C=C2\SC(=S)NC2=O)c1
InChIKey: VQTIOMFAWVJSQT-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 294.36, ALogP 1.04, HBA 5, HBD 2, PSA 81.42, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1OCC(N)=O
InChIKey: MLAYDSMCVVEPNF-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.38, ALogP 1.05, HBA 6, HBD 2, PSA 90.65, QED 0.62
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1OCC(N)=O
InChIKey: CNXJLIFAKPFEQS-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 324.38, ALogP 1.05, HBA 6, HBD 2, PSA 90.65, QED 0.62
Compound (SMILES): NC(=O)COc1cccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)c1
InChIKey: BUFFWEDMJQKLFV-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 336.33, ALogP 0.67, HBA 6, HBD 2, PSA 127, QED 0.73
Compound (SMILES): NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: LLBITPNSTOVFFO-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 336.33, ALogP 0.67, HBA 6, HBD 2, PSA 127, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1OCC(N)=O
InChIKey: FOSRYXJPBXOUPS-WZUFQYTHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.35, ALogP 0.68, HBA 7, HBD 2, PSA 136.23, QED 0.67
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)O)C2=O)ccc1OCC(N)=O
InChIKey: APNWOMHWZFYIGH-WZUFQYTHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.35, ALogP 0.68, HBA 7, HBD 2, PSA 136.23, QED 0.67
Compound (SMILES): NC(=O)COc1cccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1
InChIKey: SFYXCISZCOXLBJ-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.39, ALogP 0.84, HBA 6, HBD 2, PSA 109.93, QED 0.58
Compound (SMILES): NC(=O)COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: LNUUVOYTGLGONO-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.39, ALogP 0.84, HBA 6, HBD 2, PSA 109.93, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC(N)=O
InChIKey: HKBMXHMSCHIABN-WZUFQYTHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.42, ALogP 0.85, HBA 7, HBD 2, PSA 119.16, QED 0.53
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCC(N)=O
InChIKey: WGUSCXGABHOPHZ-WZUFQYTHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase assessed as oxidation of NADPH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.42, ALogP 0.85, HBA 7, HBD 2, PSA 119.16, QED 0.53
Compound (SMILES): CN1c2ccc(OCc3ccccc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: NKKITZOSLYEBJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 409.49, ALogP 4.89, HBA 3, HBD 1, PSA 48.57, QED 0.52
Compound (SMILES): CN1c2ccc(O)cc2CN2CCc3c([nH]c4ccccc34)C21
InChIKey: JLCQVELPUQUIRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 305.38, ALogP 3.38, HBA 3, HBD 2, PSA 42.5, QED 0.67
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: SFIBKJIWAVKWLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.42, HBA 4, HBD 2, PSA 77.67, QED 0.7
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: GVGRPDDJVVCUSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 4.2, HBA 4, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): CCCCCCCOC(=O)Nc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: RZWHNKWMQCLFSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 5.83, HBA 4, HBD 2, PSA 77.67, QED 0.43
Compound (SMILES): CN1c2ccc(OC(=O)NCc3ccccc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: XBXZZFHJOIRRPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 4.6, HBA 4, HBD 2, PSA 77.67, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCc4c([nH]c5ccccc45)C2N3C)cc1
InChIKey: GWXGGMQMEHCZJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.57, ALogP 6.05, HBA 4, HBD 2, PSA 77.67, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCc4c([nH]c5ccccc45)C2N3C)c1
InChIKey: OFNNLVIKOBPZPX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 4.93, HBA 5, HBD 2, PSA 86.9, QED 0.45
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: DYFMOUXCERYGJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 376.46, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.71
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: QWMLKUNOQCZIKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.51, ALogP 4.56, HBA 4, HBD 2, PSA 60.6, QED 0.63
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: HKHKOTPYNYYBTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.6, ALogP 5.73, HBA 4, HBD 2, PSA 60.6, QED 0.45
Compound (SMILES): CN1c2ccc(OC(=O)NCc3ccccc3)cc2CN2CCc3c([nH]c4ccccc34)C21
InChIKey: HHHJRHGRLBSYRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 438.53, ALogP 4.96, HBA 4, HBD 2, PSA 60.6, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)CN2CCc4c([nH]c5ccccc45)C2N3C)cc1
InChIKey: RJRXXGIZPLYCKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 6.41, HBA 4, HBD 2, PSA 60.6, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCc4c([nH]c5ccccc45)C2N3C)c1
InChIKey: QIWBJLBDULQJET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 5.29, HBA 5, HBD 2, PSA 69.83, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3ccccc3OCCF)nn1)CC2
InChIKey: KZMUFANLZLNPIA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 17116 nM (pChEMBL 4.769999980926514)
Descriptors: MW 497.57, ALogP 3.2, HBA 8, HBD 1, PSA 90.74, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3cccc(OCCF)c3)nn1)CC2
InChIKey: JWCCJUIAQIXZRX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 17942 nM (pChEMBL 4.75)
Descriptors: MW 497.57, ALogP 3.2, HBA 8, HBD 1, PSA 90.74, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3ccc(OCCF)cc3)nn1)CC2
InChIKey: MWJKJGCFEPDQEN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 46324 nM (pChEMBL 4.329999923706055)
Descriptors: MW 497.57, ALogP 3.2, HBA 8, HBD 1, PSA 90.74, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3ccccc3OC)nn1)CC2
InChIKey: VBSZPOBIEIFEJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 13117 nM (pChEMBL 4.880000114440918)
Descriptors: MW 465.55, ALogP 2.86, HBA 8, HBD 1, PSA 90.74, QED 0.46
Compound (SMILES): COc1cccc(-n2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1
InChIKey: XYSYQGMPSBVGKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 20195 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.55, ALogP 2.86, HBA 8, HBD 1, PSA 90.74, QED 0.46
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1
InChIKey: GEMRIKUEKVAHNS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 39157 nM (pChEMBL 4.409999847412109)
Descriptors: MW 465.55, ALogP 2.86, HBA 8, HBD 1, PSA 90.74, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1c[nH]nn1)CC2
InChIKey: AOXDQKOIWVPMAI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10963 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.43, ALogP 1.39, HBA 6, HBD 2, PSA 92.37, QED 0.69
Compound (SMILES): COc1ccccc1Cn1cc(C(=O)NCCCCN2CCc3cc(OC)c(OC)cc3C2)nn1
InChIKey: OYHKFXKUECXNFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 20573 nM (pChEMBL 4.690000057220459)
Descriptors: MW 479.58, ALogP 2.92, HBA 8, HBD 1, PSA 90.74, QED 0.42
Compound (SMILES): COc1cccc(Cn2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1
InChIKey: WSZZSUDEANZSAK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 12665 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.58, ALogP 2.92, HBA 8, HBD 1, PSA 90.74, QED 0.42
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1
InChIKey: WRYOHMFONSNHLX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 479.58, ALogP 2.92, HBA 8, HBD 1, PSA 90.74, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3ccccc3)nn1)CC2
InChIKey: YYYKHLUDGDSGLB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 4476 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.56, ALogP 2.91, HBA 7, HBD 1, PSA 81.51, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3cccc(O)c3)nn1)CC2
InChIKey: FBPKWIUKCRZINR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 8082 nM (pChEMBL 5.090000152587891)
Descriptors: MW 465.55, ALogP 2.62, HBA 8, HBD 2, PSA 101.74, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3ccc(O)cc3)nn1)CC2
InChIKey: GFFUVXLCPJVTGV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 63545 nM (pChEMBL 4.199999809265137)
Descriptors: MW 465.55, ALogP 2.62, HBA 8, HBD 2, PSA 101.74, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3cccc(OCCF)c3)nn1)CC2
InChIKey: MKUUZKOTWLTNSM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 46254 nM (pChEMBL 4.329999923706055)
Descriptors: MW 511.6, ALogP 3.26, HBA 8, HBD 1, PSA 90.74, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3ccc(OCCF)cc3)nn1)CC2
InChIKey: IAJSKPURDJLVJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 21544 nM (pChEMBL 4.670000076293945)
Descriptors: MW 511.6, ALogP 3.26, HBA 8, HBD 1, PSA 90.74, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cn(-c3ccccc3OC)nn1)CC2
InChIKey: LTBMZFJEFDSXER-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 15472 nM (pChEMBL 4.809999942779541)
Descriptors: MW 437.5, ALogP 2.08, HBA 8, HBD 1, PSA 90.74, QED 0.58
Compound (SMILES): COc1cccc(-n2cc(C(=O)NCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1
InChIKey: XKACYLGXWPZPEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 76718 nM (pChEMBL 4.119999885559082)
Descriptors: MW 437.5, ALogP 2.08, HBA 8, HBD 1, PSA 90.74, QED 0.58
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1
InChIKey: JMBYRCVRCIEIAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 437.5, ALogP 2.08, HBA 8, HBD 1, PSA 90.74, QED 0.58
Compound (SMILES): COc1ccccc1Cn1cc(C(=O)NCCN2CCc3cc(OC)c(OC)cc3C2)nn1
InChIKey: AXPMMHXOXUVJFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 18573 nM (pChEMBL 4.730000019073486)
Descriptors: MW 451.53, ALogP 2.14, HBA 8, HBD 1, PSA 90.74, QED 0.53
Compound (SMILES): COc1cccc(Cn2cc(C(=O)NCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1
InChIKey: AINKFZRBLCLETJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 80073 nM (pChEMBL 4.099999904632568)
Descriptors: MW 451.53, ALogP 2.14, HBA 8, HBD 1, PSA 90.74, QED 0.53
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1
InChIKey: ZODDLYDDEAQSGW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 84510 nM (pChEMBL 4.070000171661377)
Descriptors: MW 451.53, ALogP 2.14, HBA 8, HBD 1, PSA 90.74, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCF)nn3)cc1)CC2
InChIKey: HOJFZBWYIGYUAP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 71882 nM (pChEMBL 4.139999866485596)
Descriptors: MW 481.57, ALogP 3.5, HBA 7, HBD 1, PSA 81.51, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCOCCF)nn3)cc1)CC2
InChIKey: XQZMOJVLPUOEAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 14703 nM (pChEMBL 4.829999923706055)
Descriptors: MW 525.63, ALogP 3.52, HBA 8, HBD 1, PSA 90.74, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCOCCOCCF)nn3)cc1)CC2
InChIKey: ZGQXKCHQZIRZCO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 15968 nM (pChEMBL 4.800000190734863)
Descriptors: MW 569.68, ALogP 3.53, HBA 9, HBD 1, PSA 99.97, QED 0.25
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@H]2CC[C@@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-CYFREDJKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-YADARESESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC1C(=O)N(C2CCN([C@H]3CC[C@@H]4CCCc5cccc3c54)CC2)c2ccccc21
InChIKey: VPIVGIRSGLBSJH-LIVGCHIRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 414.59, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCC1C(=O)N(C2CCN([C@@H]3CC[C@@H]4CCCc5cccc3c54)CC2)c2ccccc21
InChIKey: VPIVGIRSGLBSJH-CDGYUGKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.59, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCCc4ccccc43)CC2)c2ccccc21
InChIKey: AJLIYNOOTFOYSN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 374.53, ALogP 5.07, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCc4ccccc4C3)CC2)c2ccccc21
InChIKey: PEUSKIKGDTWFQX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.53, ALogP 4.55, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCC1C(=O)N(C2CCN(Cc3cccc4[nH]ccc34)CC2)c2ccccc21
InChIKey: IHHKRBWQSBPVHH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.5, ALogP 4.67, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): CCC1C(=O)N(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: HXLPOWDEWXIQLU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 438.62, ALogP 6.21, HBA 2, HBD 0, PSA 23.55, QED 0.44
Compound (SMILES): CCC1C(=O)N(C2CCN(C(C)CC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: GUACBINATKIUOJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 6.6, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCC1C(=O)N(C2CCN(CCCc3ccccc3)CC2)c2ccccc21
InChIKey: DXLZFZXCXBEHHP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.52, ALogP 4.62, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCC1C(=O)N(C2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: GFNNCQAQIGNTNV-DHZHZOJOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.5, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCC1C(=O)N(C2CCN(CCCCc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: ATGGZTWGPMWHPU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 6.68, HBA 2, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OCC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: KFCMATFTBPQDTR-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 592.58, ALogP 5.01, HBA 12, HBD 1, PSA 170.17, QED 0.17
Compound (SMILES): Nc1cccc(-c2cnco2)c1
InChIKey: AIELNJDAOGTASK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon resonance analysis
Measurement: Kd = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 160.18, ALogP 1.92, HBA 3, HBD 1, PSA 52.05, QED 0.65
Compound (SMILES): Cc1onc(N)c1-c1cccc(N)c1
InChIKey: QZXFEESTZUEYRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon resonance analysis
Measurement: Kd = 351000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 189.22, ALogP 1.81, HBA 4, HBD 2, PSA 78.07, QED 0.67
Compound (SMILES): Nc1cccc(-c2cccnc2N)c1
InChIKey: LBEKKGYQZRAUOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon resonance analysis
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 185.23, ALogP 1.91, HBA 3, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): CNc1ncc(-c2cccc(N)c2)cn1
InChIKey: COZMIWUMQHKCGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon resonance analysis
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 200.25, ALogP 1.77, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): Nc1cccc(-c2cnc(N)nc2)c1
InChIKey: RGGDATRAQXMTDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon resonance analysis
Measurement: Kd = 175000 nM (pChEMBL 3.759999990463257)
Descriptors: MW 186.22, ALogP 1.31, HBA 4, HBD 2, PSA 77.82, QED 0.66
Compound (SMILES): Cc1cc(-c2cccc(N)c2)cnc1N
InChIKey: IFAIBDQJJDLOMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon resonance analysis
Measurement: Kd = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 199.26, ALogP 2.22, HBA 3, HBD 2, PSA 64.93, QED 0.69
Compound (SMILES): Nc1cccc(-c2ccc(N)nc2)c1
InChIKey: VFIDYXVNXZIHOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon resonance analysis
Measurement: Kd = 510000 nM (pChEMBL 3.2899999618530273)
Descriptors: MW 185.23, ALogP 1.91, HBA 3, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): Nc1cccc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: XWTUEVWCDCVKJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon resonance analysis
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 236.28, ALogP 2.46, HBA 4, HBD 2, PSA 77.82, QED 0.64
Compound (SMILES): Nc1ncnc2ccc(-c3ccccc3)cc12
InChIKey: KLSNPRMSQXGJND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 221.26, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N)c2c1
InChIKey: CUSAKFRCIPMPMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: HAFNABUNLVCDOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N)c3c2)cc1
InChIKey: BKRIZBHKSBTPET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): Cc1cccc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: AOGXVQICAQYRPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: ZCFWCGFNEWHTRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 246.27, ALogP 2.75, HBA 4, HBD 1, PSA 75.59, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2ccc3ncnc(N)c3c2)cc1
InChIKey: KTKDOVXJHXOAOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 246.27, ALogP 2.75, HBA 4, HBD 1, PSA 75.59, QED 0.72
Compound (SMILES): Nc1cc(-c2ccc3ncnc(N)c3c2)ccc1F
InChIKey: RXHYLPRJWFWOPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 254.27, ALogP 2.6, HBA 4, HBD 2, PSA 77.82, QED 0.65
Compound (SMILES): Nc1ccc(F)c(-c2ccc3ncnc(N)c3c2)c1
InChIKey: QJZVASMOYAVXOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 254.27, ALogP 2.6, HBA 4, HBD 2, PSA 77.82, QED 0.65
Compound (SMILES): Nc1cc(F)cc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: HJYHRWWDRGRZGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 254.27, ALogP 2.6, HBA 4, HBD 2, PSA 77.82, QED 0.65
Compound (SMILES): Nc1ncnc2ccc(-c3cccc(F)c3)cc12
InChIKey: MXJWENZEPDIULQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 239.25, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1ncnc2ccc(-c3ccccc3F)cc12
InChIKey: QXLQLLGENXRQOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 239.25, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1ncnc2ccc(-c3ccc(F)cc3)cc12
InChIKey: SPJZFXDMTWVOOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 239.25, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1ncnc2ccc(-c3cccc(Cl)c3)cc12
InChIKey: NFVSMRPXCHVTAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 255.71, ALogP 3.53, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Nc1ncnc2ccc(-c3cc(F)cc(F)c3)cc12
InChIKey: NWCQTJHYVPEQAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 257.24, ALogP 3.16, HBA 3, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): Nc1ncnc2ncc(-c3cccc(Cl)c3)cc12
InChIKey: KCFFGXRHAQVVCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 256.7, ALogP 2.93, HBA 4, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Nc1ncnc2cnc(-c3cccc(F)c3)cc12
InChIKey: JVBQIRDBVDVJQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 240.24, ALogP 2.41, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): Nc1ncnc2ccc(-c3cccc(F)c3)nc12
InChIKey: TWTLUQDFSDYZKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 240.24, ALogP 2.41, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): Nc1ncnc2ccc(-c3cccc(Cl)c3)nc12
InChIKey: VDIDQANNEVPPIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 256.7, ALogP 2.93, HBA 4, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Nc1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1
InChIKey: YUUUJXGJNRIIOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 255.26, ALogP 2, HBA 5, HBD 2, PSA 90.71, QED 0.65
Compound (SMILES): Nc1ncnc2ccc(-c3ccnc(F)c3)nc12
InChIKey: CLODUYRNZMIONW-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human 6His-TEV-Avi-MINK1(1 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 241.23, ALogP 1.81, HBA 5, HBD 1, PSA 77.58, QED 0.66
Compound (SMILES): CC(=O)Nc1cc(F)cc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: XTWHPMCAAZDGGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 296.31, ALogP 2.98, HBA 4, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)CN4CCCC4)c3)cc12
InChIKey: GDCGMGVDMXRLGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.41, ALogP 3.05, HBA 5, HBD 2, PSA 84.14, QED 0.74