lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2Cl)CC1
InChIKey: ZYUJWVDTWADMKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 392.93, ALogP 5.34, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2cccc(Cl)c2)CC1
InChIKey: UMPAWFUFHCAFHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.93, ALogP 5.34, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
InChIKey: GYGVBIKGQIFGLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.93, ALogP 5.34, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2C)CC1
InChIKey: GAIFFACGCZRTSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.51, ALogP 4.99, HBA 3, HBD 0, PSA 15.71, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccccc1CN1CCN(c2ccccc2OC)CC1
InChIKey: IBLPNRSWLGBKOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.51, ALogP 4.69, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): COc1cccc(-c2ccccc2CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: XOEHYKOQDUCNMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.51, ALogP 4.69, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): COc1ccc(-c2ccccc2CN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: UFWZVSCOJZMSIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 388.51, ALogP 4.69, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): c1ccc(-c2ccccc2CN2CCN(c3ccccc3)CC2)cc1
InChIKey: UCRKMUUOHCZVJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 328.46, ALogP 4.68, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): Fc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2)CC1
InChIKey: GGBQDCPUVWCIKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Fc1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1
InChIKey: XFQLNDIGDYVQBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Fc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: HLZZFDATEOYMIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Clc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2)CC1
InChIKey: BXJORGABSLLRAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.9, ALogP 5.33, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Clc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: PXKOBOQZUOWWFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.9, ALogP 5.33, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2)CC1
InChIKey: HFGOJHZGZKOYOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.49, ALogP 4.68, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): COc1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1
InChIKey: WZFAVDDTRQICHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 4.68, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: OCJKEFFQAUMPTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 4.68, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: LIUKBAIABYHLPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 523.7, ALogP 7.81, HBA 3, HBD 2, PSA 54.02, QED 0.2
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: BHBIPNYAHFZVSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 551.75, ALogP 8.59, HBA 3, HBD 2, PSA 54.02, QED 0.16
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: KZCQJHOZUQOHSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE by Lineweaver Burk reciprocal plot analysis in presence of acetylcholine
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 628.75, ALogP 7.4, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: QGSCRRBPBVMEHM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 642.77, ALogP 7.79, HBA 7, HBD 2, PSA 115.62, QED 0.07
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: AGEBSSRVIKUYTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 656.8, ALogP 8.18, HBA 7, HBD 2, PSA 115.62, QED 0.06
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: HVGOKDSSQHDHOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 684.85, ALogP 8.96, HBA 7, HBD 2, PSA 115.62, QED 0.05
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: NEQBDGIZCFQZDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 656.8, ALogP 8.18, HBA 7, HBD 2, PSA 115.62, QED 0.06
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: JBDKIZMXCKQPEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 670.83, ALogP 8.57, HBA 7, HBD 2, PSA 115.62, QED 0.06
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: VGCARQWJPMTGRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 684.85, ALogP 8.96, HBA 7, HBD 2, PSA 115.62, QED 0.05
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: IUSZGKKLIPPMOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 712.91, ALogP 9.74, HBA 7, HBD 2, PSA 115.62, QED 0.05
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1C1=CCNCC1
InChIKey: CYOVOZKUTSWUJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-5-HT from rat SERT
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 291.19, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1C1=CCNCC1
InChIKey: UQLMPELWUKMDTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-5-HT from rat SERT
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 230.29, ALogP 2.99, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): Cc1[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1C1=CCNCC1
InChIKey: TVGSRQITRNMKJJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-5-HT from rat SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.36, ALogP 3.08, HBA 4, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): Cc1[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc2c1C1=CCNCC1
InChIKey: JRMPOFCGXCFNRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Partial agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimulation of cAMP production after 45 minutes
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.47, ALogP 3.65, HBA 3, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): CSc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: PYXFRMLACHDGND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Partial agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimulation of cAMP production after 45 minutes
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 258.39, ALogP 3.57, HBA 2, HBD 2, PSA 27.82, QED 0.81
Compound (SMILES): Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1=CCNCC1
InChIKey: BHGFZMQEWPXOSG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-5-HT from rat SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.29, ALogP 2.76, HBA 3, HBD 2, PSA 70.96, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(Oc3ccccc3[N+](=O)[O-])cc2c1C1=CCNCC1
InChIKey: ZAXKYKVRNBLJCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.39, ALogP 4.55, HBA 4, HBD 2, PSA 80.19, QED 0.53
Compound (SMILES): Cc1[nH]c2ccc(OC(C)C)cc2c1C1=CCNCC1
InChIKey: MNIJCHAEANHHHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 270.38, ALogP 3.64, HBA 2, HBD 2, PSA 37.05, QED 0.89
Compound (SMILES): Cc1[nH]c2ccc(-c3ccsc3)cc2c1C1=CCNCC1
InChIKey: UOCWMSJTFCACEQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-5-HT from rat SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.42, ALogP 4.58, HBA 2, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1[nH]c2ccc(-c3ccccc3)cc2c1C1=CCNCC1
InChIKey: CWYJMCYDDSRPBB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-5-HT from rat SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 4.52, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1c(C2=CCNCC2)c2cc(Cl)ccc2n1C
InChIKey: QIJBAUKYBCNXQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 260.77, ALogP 3.52, HBA 2, HBD 1, PSA 16.96, QED 0.83
Compound (SMILES): CCn1c(C)c(C2=CCNCC2)c2cc(Cl)ccc21
InChIKey: JGQGBOCRZHHYSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.8, ALogP 4, HBA 2, HBD 1, PSA 16.96, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCC(CN(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: KUNOALCWXLLCES-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.65, ALogP 5.64, HBA 8, HBD 2, PSA 99.17, QED 0.26
Compound (SMILES): CC(C)(NC(=O)c1cc2c(NC(=O)c3ccc(CN4CCCCC4)cc3)n[nH]c2s1)c1ccccc1
InChIKey: SWYGYHUKYVHTHP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.66, ALogP 5.53, HBA 5, HBD 3, PSA 90.12, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4sc(C(=O)NC(C)(C)c5ccccc5)cc34)cc2)CC1
InChIKey: GMCVFFUTKQUYKX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 502.64, ALogP 4.29, HBA 6, HBD 3, PSA 93.36, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ROFRUHKNTPJICR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.93, ALogP 5.57, HBA 5, HBD 3, PSA 91.83, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)cc1
InChIKey: RPTIUJVOFRGPJU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.34, ALogP 5.43, HBA 4, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COCCN/N=N/c1cccc(Nc2cc(-c3cccnc3)ncn2)c1
InChIKey: HATRFZDDHZBDNG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.4, ALogP 3.52, HBA 7, HBD 2, PSA 96.68, QED 0.37
Compound (SMILES): c1cc(CCN2CCOCC2)cc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: GGAABWALMSQBLW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.16, HBA 6, HBD 1, PSA 63.17, QED 0.73
Compound (SMILES): COCCN(C)/N=N/c1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: BBDHTQFYMLKRHJ-ULIFNZDWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 33189.45 nM (pChEMBL 4.480000019073486)
Descriptors: MW 482.55, ALogP 5.11, HBA 8, HBD 2, PSA 116.99, QED 0.24
Compound (SMILES): NCCCCNC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: IHMRQAKZJBZCIN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.44, ALogP 2.75, HBA 6, HBD 3, PSA 105.82, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1=CC=CCC1=S
InChIKey: JPPJKLYTTXQCEO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.48, ALogP 4.48, HBA 6, HBD 2, PSA 79.8, QED 0.62
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21
InChIKey: HKAUEDVXIIXVGY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 407.61, ALogP 5.88, HBA 5, HBD 1, PSA 59.97, QED 0.38
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2c(F)cccc21
InChIKey: CKCFUGWDFPZZTK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 332.51, ALogP 5.98, HBA 2, HBD 0, PSA 8.17, QED 0.46
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2ccc(F)cc21
InChIKey: CPJQOESFNKSEIL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.51, ALogP 5.98, HBA 2, HBD 0, PSA 8.17, QED 0.46
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cccc(F)c21
InChIKey: DLJQATCQEVIDLU-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.51, ALogP 5.98, HBA 2, HBD 0, PSA 8.17, QED 0.46
Compound (SMILES): O=C(Cl)c1cc2cc(Cl)ccc2oc1=O
InChIKey: RLMRYRFPMMGSAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 243.04, ALogP 2.83, HBA 3, HBD 0, PSA 47.28, QED 0.57
Compound (SMILES): S=c1[nH]nc(-c2cccs2)n1-c1ccccc1
InChIKey: SCZDETZAWGOQLX-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 81.82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 259.36, ALogP 3.66, HBA 4, HBD 1, PSA 33.61, QED 0.71
Compound (SMILES): Clc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: LTLRXTDMXOFBDW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.86, ALogP 6.48, HBA 0, HBD 2, PSA 31.58, QED 0.37
Compound (SMILES): CCCn1c(C)c(C2=CCNCC2)c2cc(Cl)ccc21
InChIKey: ZPHVPMLYPGJLQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.82, ALogP 4.39, HBA 2, HBD 1, PSA 16.96, QED 0.89
Compound (SMILES): Cc1c(C2=CCNCC2)c2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: IVGYYISAORQJID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.9, ALogP 4.22, HBA 4, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
InChIKey: ONNNBBBPFLLYHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 466.28, ALogP 4.88, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
InChIKey: JLEWSFZFGVKGLO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)O)cc1
InChIKey: KFQWZEYUSVKRBI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccccc1)NO
InChIKey: ANUJGGFLFYLWOS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using Abz-Thr-dArg-Ile-Asp-Glu-Ala-Asn-Gln-Arg-Ala-Thr-Lys-Nle-Lys(Dnp)-NH2 as substrate after 10 mins by FRET assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 270.33, ALogP 2.19, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): O=C(NO)c1ccccc1-c1ccccc1C(=O)Nc1ccccn1
InChIKey: AOIWZUGRFOOAPY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 429 amino acid) using Abz-Thr-dArg-Ile-Asp-Glu-Ala-Asn-Gln-Arg-Ala-Thr-Lys-Nle-Lys(Dnp)-NH2 as substrate after 10 mins by FRET assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 333.35, ALogP 3.12, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): O=C(CNC(=O)c1ccc2noc(-c3ccccc3)c2c1)NO
InChIKey: AVMUWJMTLSEVOD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 429 amino acid) using Abz-Thr-dArg-Ile-Asp-Glu-Ala-Asn-Gln-Arg-Ala-Thr-Lys-Nle-Lys(Dnp)-NH2 as substrate after 10 mins by FRET assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 311.3, ALogP 1.73, HBA 5, HBD 3, PSA 104.46, QED 0.5
Compound (SMILES): O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NO
InChIKey: CXWIXCVRNPIFDQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 429 amino acid) using Abz-Thr-dArg-Ile-Asp-Glu-Ala-Asn-Gln-Arg-Ala-Thr-Lys-Nle-Lys(Dnp)-NH2 as substrate after 10 mins by FRET assay
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 309.32, ALogP 1.49, HBA 5, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): CCCCCCC(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: JAGCFIAIQQJIFB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.48, ALogP 5.19, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): CCN1C(=O)CCCc2cc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)ccc21
InChIKey: MYLLHHGGPIYQCK-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 532.4, ALogP 5.9, HBA 4, HBD 2, PSA 91.5, QED 0.39
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(OCCN3CCOCC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: WZMOALQSKGSYTG-MRXNPFEDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.41, ALogP 4.92, HBA 6, HBD 2, PSA 92.89, QED 0.37
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cnn(C)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: ZBUYZNKUGGOHTR-SECBINFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.25, ALogP 3.95, HBA 5, HBD 2, PSA 89.01, QED 0.61
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cnn(CCO)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: BNVABPUMWBKOBW-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.27, ALogP 3.4, HBA 6, HBD 3, PSA 109.24, QED 0.47
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OEUUKPSMOJKRHX-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.35, ALogP 4.33, HBA 6, HBD 3, PSA 101.04, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)NC2CCOCC2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: LVAODJONWRLZLI-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 429.28, ALogP 3.87, HBA 4, HBD 2, PSA 80.42, QED 0.71
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OMVKEJJVHSVCLF-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.4, ALogP 5.26, HBA 5, HBD 2, PSA 77.25, QED 0.35
Compound (SMILES): CNC(=O)c1ccc2nc(-c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)[nH]c2c1
InChIKey: RKQKUPXMLIKOIB-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.31, ALogP 4.86, HBA 4, HBD 3, PSA 99.87, QED 0.36
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(-c2nc3ccc(C(=O)NCCN(C)C)cc3[nH]2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CXMGCPWPVZUUNH-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 532.4, ALogP 4.8, HBA 5, HBD 3, PSA 103.11, QED 0.28
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(-c2nc3ccc(C(=O)NCCN4CCOCC4)cc3[nH]2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: YKBMCRKMIUWRNN-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 574.44, ALogP 4.57, HBA 6, HBD 3, PSA 112.34, QED 0.27
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccccc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OUEBJJYTKIGEHU-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.26, ALogP 5.21, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CEYWYXBKNMNKBH-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.4, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.45
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QYZPJQGYXMFQPG-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 520.39, ALogP 4.36, HBA 6, HBD 2, PSA 90.56, QED 0.47
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCOCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: XJLDZCKVYGABML-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 507.35, ALogP 4.44, HBA 6, HBD 2, PSA 96.55, QED 0.48
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)c(OC)c2)CC1
InChIKey: COMJDCJYPMUKSJ-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 563.46, ALogP 5.36, HBA 6, HBD 2, PSA 86.9, QED 0.36
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QALHYNRHVGLOEL-MRXNPFEDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 533.43, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.42
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: UIHSNHSXXLAXQK-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 601.43, ALogP 5.98, HBA 5, HBD 2, PSA 77.67, QED 0.26
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cccc(CN3CCCCC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: BCORTDXDARSESF-MRXNPFEDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 518.42, ALogP 6.2, HBA 4, HBD 2, PSA 74.43, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2cc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c[nH]c2=O)cc1
InChIKey: AYNKSCFYYPSYSR-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 478.31, ALogP 4.57, HBA 4, HBD 3, PSA 100.29, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2cc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c[nH]c2=O)cc1F
InChIKey: VAYGNSRWLDCVEQ-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 496.3, ALogP 4.71, HBA 4, HBD 3, PSA 100.29, QED 0.43
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc3c(c2)CN(CCN(C)C)C3=O)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OUQDLWYQCJPNNJ-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 547.41, ALogP 4.73, HBA 5, HBD 2, PSA 94.74, QED 0.4
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc2oc(=O)[nH]c2c1
InChIKey: WUKAUWACUXJAGM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 523.23, ALogP 4.64, HBA 5, HBD 3, PSA 110.35, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: QEAYJODYYMTEGO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.33, ALogP 4.58, HBA 5, HBD 3, PSA 110.52, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: WUDZJQWBTPHKFV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.36, ALogP 4.97, HBA 5, HBD 3, PSA 110.52, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: AMNIPZMKVGDWMZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 587.39, ALogP 5.35, HBA 5, HBD 3, PSA 110.52, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: FZDHOKPYJLKZIM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.37, ALogP 4.42, HBA 5, HBD 3, PSA 113.76, QED 0.34
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NS(=O)(=O)N2CCCC2)c1
InChIKey: SHOKFLCYBWAJOL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 614.41, ALogP 4.96, HBA 5, HBD 3, PSA 113.76, QED 0.31
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: XUMQXLFNDALQFY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.35, ALogP 4.08, HBA 5, HBD 4, PSA 122.55, QED 0.3
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NS(N)(=O)=O)c1
InChIKey: IWMDPOIAMPDYQT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 560.32, ALogP 3.82, HBA 5, HBD 4, PSA 136.54, QED 0.33
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(CS(N)(=O)=O)c1
InChIKey: SAWIAPXBORSMPV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 559.33, ALogP 3.99, HBA 5, HBD 3, PSA 124.51, QED 0.38
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)CO
InChIKey: HNTGGMMWHHPHAE-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.23, ALogP 2.53, HBA 5, HBD 4, PSA 104.81, QED 0.44
Compound (SMILES): COc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: CHFLOFGPJPLSIL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.15, ALogP 3.42, HBA 3, HBD 2, PSA 64.35, QED 0.77
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@H](O)CO
InChIKey: HNTGGMMWHHPHAE-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 478.23, ALogP 2.53, HBA 5, HBD 4, PSA 104.81, QED 0.44
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC[C@H](O)CCO
InChIKey: JTMJCGUKGRKNIV-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.23, ALogP 2.53, HBA 5, HBD 4, PSA 104.81, QED 0.44
Compound (SMILES): CC(O)(CO)CCOc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: TYJGFPQIUGKKPU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.26, ALogP 2.92, HBA 5, HBD 4, PSA 104.81, QED 0.42
Compound (SMILES): CC(C)(O)C(O)CCOc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: AVAVHNRICSBUBJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 506.29, ALogP 3.31, HBA 5, HBD 4, PSA 104.81, QED 0.41
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)Cn1cccn1
InChIKey: NJFGDINHYKXYPM-CQSZACIVSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.3, ALogP 3.44, HBA 6, HBD 3, PSA 102.4, QED 0.37
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)Cn1ccnc1
InChIKey: JIOCJUXQVFBROM-CQSZACIVSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.3, ALogP 3.44, HBA 6, HBD 3, PSA 102.4, QED 0.37
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC[C@@H]1CCCN1
InChIKey: IJCRGIKLJPBULX-LBPRGKRZSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.26, ALogP 3.54, HBA 4, HBD 3, PSA 76.38, QED 0.56
Compound (SMILES): CN1CCC[C@H]1COc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: QTIVJKXTNYKSPJ-ZDUSSCGKSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 487.29, ALogP 3.88, HBA 4, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): CCS(=O)(=O)N1CCC[C@H]1COc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: JNQMJJOKUWHNMB-AWEZNQCLSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 565.38, ALogP 3.6, HBA 5, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)N1CCC[C@H]1COc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: LAKGFLWSRNDTLD-AWEZNQCLSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 580.39, ALogP 3.06, HBA 5, HBD 2, PSA 104.97, QED 0.47
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC[C@@H]1CCCN1S(N)(=O)=O
InChIKey: VRNOTIHGAGYROS-LBPRGKRZSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 552.34, ALogP 2.46, HBA 5, HBD 3, PSA 127.75, QED 0.46
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccccc1
InChIKey: IAQKSUMFSKWEMM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 466.23, ALogP 5.2, HBA 3, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccnc1
InChIKey: ZMYILCALNJKXGB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.21, ALogP 4.6, HBA 4, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc2cn[nH]c2c1
InChIKey: UVTXWUYDGCBNOT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 506.25, ALogP 5.08, HBA 4, HBD 3, PSA 93.03, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: WYIWPULEPGGJII-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.28, ALogP 5.16, HBA 4, HBD 3, PSA 93.45, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)cc1
InChIKey: SQSPYUBWJXOLHW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 523.28, ALogP 5.16, HBA 4, HBD 3, PSA 93.45, QED 0.39
Compound (SMILES): CC(C)C(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: IYDYIISAJXJBLH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 551.33, ALogP 5.8, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: ZCCMKJAXOIFTHH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 5.84, HBA 1, HBD 2, PSA 40.81, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: SZMTXFIEJGDABF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 252.73, ALogP 3.42, HBA 3, HBD 1, PSA 41.99, QED 0.89