lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(C)c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: PNNVERCYMYMRRV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.52, ALogP 5.39, HBA 4, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: NQOJKHOPNJCSSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 564.76, ALogP 4.48, HBA 9, HBD 2, PSA 101.5, QED 0.28
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: JTFYAHITKTWTLJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.78, ALogP 4.87, HBA 9, HBD 2, PSA 101.5, QED 0.25
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: OOGJFMGCOJHKAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 592.81, ALogP 5.26, HBA 9, HBD 2, PSA 101.5, QED 0.22
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: HWHCRXKZIGLFJS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 524.56, ALogP 4.76, HBA 9, HBD 3, PSA 135.16, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CCCCC(=O)N3c4ccccc4Sc4ccccc43)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: VTQCIYGPUCINBW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 615.72, ALogP 7.51, HBA 8, HBD 2, PSA 113.48, QED 0.17
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: QEPPCMDGNXQBFR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 543.58, ALogP 5.81, HBA 7, HBD 3, PSA 122.27, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CCCC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: PYZISTHYPMUFJL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 571.64, ALogP 6.59, HBA 7, HBD 3, PSA 122.27, QED 0.18
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CCC(=O)Nc3ccccc3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: KMBPFIOKUQNRQN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 481.51, ALogP 4.54, HBA 7, HBD 3, PSA 122.27, QED 0.31
Compound (SMILES): NC1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: LCVVWJNRODQABK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 406.51, ALogP 3.48, HBA 5, HBD 2, PSA 92.08, QED 0.54
Compound (SMILES): Cc1csc(C[C@@H]2[C@H]3CNC[C@]32c2ccc(Cl)c(Cl)c2)n1
InChIKey: PYIBCEOJEPANCH-XHBSWPGZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.29, ALogP 4.09, HBA 3, HBD 1, PSA 24.92, QED 0.91
Compound (SMILES): Clc1ccc([C@@]2(COCC3CC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: MYVJXQAAFVJXRY-VIKVFOODSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@@]2(COC3CCC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: IDZYJTXHWNKKBY-VIKVFOODSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): FC(F)(F)COC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: RXLIIMKHNRHPBV-IWIIMEHWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.17, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCN(CC)CCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: RZMDKGRCDDUXCM-MWAVMZGNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.7, ALogP 6.64, HBA 4, HBD 0, PSA 32.78, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCN4CCOCC4)cc3C2=O)cc1
InChIKey: KXGKXFKSSKOSEP-MWAVMZGNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 99800 nM (pChEMBL 4)
Descriptors: MW 510.68, ALogP 5.63, HBA 5, HBD 0, PSA 42.01, QED 0.25
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCN4CCCCC4)cc3C2=O)cc1
InChIKey: ZZRZJQCUHYDGJB-DFKUXCBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.71, ALogP 6.79, HBA 4, HBD 0, PSA 32.78, QED 0.21
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccccc1
InChIKey: ACAPSPDLUQSDKO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 525.58, ALogP 4.65, HBA 4, HBD 1, PSA 89.61, QED 0.36
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@@H](Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccccc1
InChIKey: ACAPSPDLUQSDKO-VWLOTQADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 525.58, ALogP 4.65, HBA 4, HBD 1, PSA 89.61, QED 0.36
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@H](Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccccc1
InChIKey: ACAPSPDLUQSDKO-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 525.58, ALogP 4.65, HBA 4, HBD 1, PSA 89.61, QED 0.36
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3n[nH]c4cc(F)ccc34)C2=O)C(C)C)cc1
InChIKey: YLSABINEEGRQGI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 555.61, ALogP 4.66, HBA 5, HBD 1, PSA 98.84, QED 0.32
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: CRPMTUZRAGBWFE-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.42, ALogP 2.73, HBA 7, HBD 4, PSA 163.86, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: UMKFRNOJMMUSEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 479.42, ALogP 5.11, HBA 5, HBD 3, PSA 104.8, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: BFOOWTYPJMFIOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 467.53, ALogP 5.38, HBA 5, HBD 3, PSA 104.8, QED 0.32
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: BIVGEFLFZVFECW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 453.5, ALogP 5.21, HBA 5, HBD 3, PSA 104.8, QED 0.33
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: IRSILNGEBKNWQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 429.35, ALogP 4.8, HBA 4, HBD 3, PSA 96.21, QED 0.42
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)c(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: NFAREZHQAIPMEN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.32, ALogP 2.88, HBA 5, HBD 3, PSA 99.93, QED 0.6
Compound (SMILES): NC1(C(=O)NCc2ccc(F)cc2F)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: UOORROQIATZZSF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.41, ALogP 1.85, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): NC1(C(=O)NCc2ccc(F)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: UYDPDVYDKNNKHJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.86, ALogP 2.36, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2F)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: PEMLYVADBMMTQF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.86, ALogP 2.36, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: NFJQCAXRJLNJSJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.9, ALogP 2.57, HBA 5, HBD 2, PSA 91.14, QED 0.7
Compound (SMILES): N=C(N)c1ccc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)[nH]c2c1
InChIKey: YYNSIEASJNIEFN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 345.38, ALogP 5.05, HBA 2, HBD 3, PSA 74.89, QED 0.36
Compound (SMILES): Fc1ccc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)cc1
InChIKey: YOJFIPSJNBCJRD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.42, ALogP 5.12, HBA 3, HBD 2, PSA 49.41, QED 0.52
Compound (SMILES): COc1ccc(Oc2ccc(-c3cc4ccc(C(N)=O)cc4[nH]3)cc2)cc1
InChIKey: VPCHGKOGCHZICC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.4, ALogP 4.73, HBA 3, HBD 2, PSA 77.34, QED 0.54
Compound (SMILES): COc1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: CGKZUTJROBZWDV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 4.92, HBA 3, HBD 3, PSA 84.12, QED 0.35
Compound (SMILES): COc1ccc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)cc1
InChIKey: DTQHTIHDODVPBI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.45, ALogP 4.99, HBA 4, HBD 2, PSA 58.64, QED 0.51
Compound (SMILES): C#CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: QWJVHLKUOSQDLL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.47, ALogP 4.81, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): C#CCN(CC#C)c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: LDTKJMBKBTVMFK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.52, ALogP 4.84, HBA 4, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(NCc4ccccc4)cc23)cc1
InChIKey: GPVDDWUSJONEJY-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 6.38, HBA 4, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(C)CC2)c1
InChIKey: SCGDDMDYSQTMGW-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 563.7, ALogP 4.43, HBA 7, HBD 1, PSA 79.7, QED 0.3
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(CCOC)CC2)c1
InChIKey: ORDNSHRYPJOLOS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 607.75, ALogP 4.45, HBA 8, HBD 1, PSA 88.93, QED 0.24
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(CCCN(C)C)CC2)c1
InChIKey: YDHUDLMYUSWZCX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 634.82, ALogP 4.76, HBA 8, HBD 1, PSA 82.94, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: FGKAKPPMUXXDDV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.44, ALogP 4.78, HBA 4, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(-c1ccccc1)nc(=O)n2C(C)C
InChIKey: QGHJRJCNYBJPFL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.35, ALogP 3.65, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): O=C1c2cc3c(cc2OC2CCCN12)OCCO3
InChIKey: RQEPVMAYUINZRE-UHFFFAOYSA-N
Target: Glutamate receptor AMPA 3/4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19493
Assay: Inhibition of GluR3/4 rat in hippocampal neuron
Measurement: EC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 247.25, ALogP 1.41, HBA 4, HBD 0, PSA 48, QED 0.7
Compound (SMILES): NC1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccc5ccccc5c4)c3c2)CC1
InChIKey: OYOYEIIOGFLVQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 18.22 nM (pChEMBL 7.739999771118164)
Descriptors: MW 406.51, ALogP 3.48, HBA 5, HBD 2, PSA 92.08, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CCC(N)CC4)cc23)c2ccccc12
InChIKey: SYPGYFXCMLCVHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 420.54, ALogP 3.78, HBA 5, HBD 2, PSA 92.08, QED 0.53
Compound (SMILES): NC1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5c(Cl)cccc45)c3c2)CC1
InChIKey: LTWJNOFKAYZXFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 440.96, ALogP 4.13, HBA 5, HBD 2, PSA 92.08, QED 0.5
Compound (SMILES): NC1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc(Cl)c4)c3c2)CC1
InChIKey: QFZPYOASMMLHOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.9, ALogP 2.98, HBA 5, HBD 2, PSA 92.08, QED 0.72
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CCC(N)CC4)cc23)cc1
InChIKey: CVYWFPZSGMNWAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 13.09 nM (pChEMBL 7.880000114440918)
Descriptors: MW 398.53, ALogP 3.45, HBA 5, HBD 2, PSA 92.08, QED 0.7
Compound (SMILES): CCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: XCPJMZTUZTZFCL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 = 18060 nM (pChEMBL 4.739999771118164)
Descriptors: MW 438.62, ALogP 4.36, HBA 5, HBD 2, PSA 64.68, QED 0.34
Compound (SMILES): CCCCCCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: SATGSKMWRADRHF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 = 28790 nM (pChEMBL 4.539999961853027)
Descriptors: MW 494.72, ALogP 5.92, HBA 5, HBD 2, PSA 64.68, QED 0.2
Compound (SMILES): CCC(C)OC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: NRTIMMZNHIFNOB-IJOPVONJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.26, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21.Cl
InChIKey: WZYMYZUFIBBREW-OKCYCAHKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: NGRIUVQYFBDXMT-JYAVWHMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC(C)OCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: KXLJVOFBGQNGTJ-VIKVFOODSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 314.26, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCC(C)OCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: FSLROBKNJCTZIC-PYZFKAKLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.28, ALogP 4.29, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Clc1ccc([C@@]2(CCOC3CCC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: JTZODQOWHKXAGE-HALDLXJZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCN(CC)CCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: BHEFQVICVNMJDR-DFKUXCBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 510.72, ALogP 7.03, HBA 4, HBD 0, PSA 32.78, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCCCC4)cc3C2=O)cc1
InChIKey: MUBGEWUJBWWEGW-AWSUPERCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 522.73, ALogP 7.18, HBA 4, HBD 0, PSA 32.78, QED 0.19
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: XZXLYGGNQBZOND-AWSUPERCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 524.75, ALogP 7.42, HBA 4, HBD 0, PSA 32.78, QED 0.15
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(F)cc1
InChIKey: CECATNFQVRKHNO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 525.58, ALogP 4.65, HBA 4, HBD 1, PSA 89.61, QED 0.36
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccc(F)cc1
InChIKey: CEHAQRHKZVSPBB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 543.57, ALogP 4.79, HBA 4, HBD 1, PSA 89.61, QED 0.34
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(O)cc1
InChIKey: VPTHLYIMWBYOOE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 523.59, ALogP 4.22, HBA 5, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JUSIXTZTIYAKHG-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.42, ALogP 2.73, HBA 7, HBD 4, PSA 163.86, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: WXHRFAIHWCZOQD-UHFFFAOYSA-L
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.47, ALogP 2.28, HBA 8, HBD 4, PSA 180.93, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(CC(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MQQNDKIVRDZQRS-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.44, ALogP 2.66, HBA 7, HBD 4, PSA 163.86, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DPCJLAAEQFILEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 462.82, ALogP 5.96, HBA 3, HBD 4, PSA 99.01, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2cccc3[nH]c(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XMGDSEVJBYQYST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.82, ALogP 5.96, HBA 3, HBD 4, PSA 99.01, QED 0.3
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)c2[nH]1
InChIKey: NYLDCXKBDXQHMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 483.86, ALogP 5.12, HBA 4, HBD 3, PSA 104.05, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: NVWQGMFISNPJHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.8, ALogP 5.57, HBA 3, HBD 3, PSA 86.98, QED 0.38
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: YYRFDKCLOCTQKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 431.35, ALogP 5.06, HBA 3, HBD 3, PSA 86.98, QED 0.4
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: RLWJKGWLCKCVAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.37, ALogP 5.14, HBA 4, HBD 3, PSA 96.21, QED 0.33
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: HAFYPWOMNOQLSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 445.42, ALogP 5.51, HBA 4, HBD 3, PSA 86.98, QED 0.35
Compound (SMILES): NC1(C(=O)N2CCc3ccccc3C2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: CSTDSVVCQOQNIL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.46, ALogP 1.84, HBA 5, HBD 2, PSA 91.14, QED 0.71
Compound (SMILES): NC1(C(=O)N2CCCC2c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RXTQNDHDLSOXJM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.49, ALogP 2.62, HBA 5, HBD 2, PSA 91.14, QED 0.72
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: KOBAABHHGSLFGF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 340.86, ALogP 3.76, HBA 3, HBD 2, PSA 57.94, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(CC2(N)CCN(c3ccnc4[nH]ccc34)CC2)cc1
InChIKey: IYMBRDFKFRDOFJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 362.52, ALogP 4.4, HBA 3, HBD 2, PSA 57.94, QED 0.73
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: WPDHASUWSYKMLT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.88, ALogP 2.83, HBA 4, HBD 3, PSA 87.04, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(C)cc1)nc(=O)n2C(C)C
InChIKey: TXFOFUWTBKNFCK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.38, ALogP 3.96, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): CCc1ccc(-c2nc(=O)n(C(C)C)c3ccc(OC)cc23)cc1
InChIKey: ZCNIOSIBTZEUFA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.41, ALogP 4.22, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(C3CC3)cc1)nc(=O)n2C(C)C
InChIKey: COGOPHJRGGXFEO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 334.42, ALogP 4.53, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(C(C)(C)C)cc1)nc(=O)n2C(C)C
InChIKey: JPGLJHNGXAZHEX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 350.46, ALogP 4.95, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(-c3ccccc3)cc1)nc(=O)n2C(C)C
InChIKey: IFJUQVXVAURBCF-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.45, ALogP 5.32, HBA 4, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cscc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: CKYFFWHUNIOYDH-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 399.9, ALogP 5.18, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): N[C@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: OPTAOWZLDMSBKX-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 392.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.08, QED 0.56
Compound (SMILES): N[C@@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: OPTAOWZLDMSBKX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 392.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.08, QED 0.56
Compound (SMILES): NC1CN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: PEENLCMAOCPFKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 378.46, ALogP 2.7, HBA 5, HBD 2, PSA 92.08, QED 0.57
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: ADEIHMYSULIEAK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 420.54, ALogP 3.69, HBA 5, HBD 1, PSA 69.3, QED 0.55
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: ADEIHMYSULIEAK-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 420.54, ALogP 3.69, HBA 5, HBD 1, PSA 69.3, QED 0.55
Compound (SMILES): CO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: HBBIFWIMEWGNHN-KLHDSHLOSA-N
Target: Alpha-glucosidase MAL12 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53341
Assay: Inhibition of yeast alpha-glucosidase MAL12 assessed as inhibition of p-nitrophenol release by spectrophotometry
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 331.37, ALogP 1.84, HBA 7, HBD 0, PSA 67.63, QED 0.85
Compound (SMILES): CO[C@@H]1O[C@H](Cn2cc(C3=CCCCC3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: YIRMGPVZOMKBPA-KLHDSHLOSA-N
Target: Alpha-glucosidase MAL12 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53341
Assay: Inhibition of yeast alpha-glucosidase MAL12 assessed as inhibition of p-nitrophenol release by spectrophotometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.4, ALogP 2.13, HBA 7, HBD 0, PSA 67.63, QED 0.84
Compound (SMILES): CCN(CC)CCCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: JVWBHMCLFOYJGN-IWBSIUBASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 538.78, ALogP 7.81, HBA 4, HBD 0, PSA 32.78, QED 0.14
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: LBTQKBBDVONGGY-LFVJCYFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 397.52, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)CC2
InChIKey: QBFDDDOIPJMHCU-LFVJCYFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 397.52, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)CC2
InChIKey: FAQJAADRJNDSJQ-BUVRLJJBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 427.54, ALogP 5.55, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3cccnc3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: CQKINZXQHJBVRO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 538.61, ALogP 3.91, HBA 6, HBD 1, PSA 111.73, QED 0.34
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3cc[nH]n3)(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: JGMDZJQNTNTJQG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 617.71, ALogP 4.85, HBA 6, HBD 2, PSA 127.52, QED 0.22
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3cccnc3)C(=O)C(Cc3n[nH]c4cc(F)ccc34)C2=O)C(C)C)cc1
InChIKey: OYVSMJVANLWGII-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 556.6, ALogP 4.05, HBA 6, HBD 1, PSA 111.73, QED 0.33
Compound (SMILES): COC1(Cc2n[nH]c3ccccc23)C(=O)N(CC(=O)N(c2ccc(F)cc2)C(C)C)C=CN(c2ccccc2)C1=O
InChIKey: ULQVKSKMAPZMED-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 555.61, ALogP 4.42, HBA 5, HBD 1, PSA 98.84, QED 0.32
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1)OCC.[Na+]
InChIKey: LTAGXPXTWKILAW-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 544.52, ALogP 4.8, HBA 9, HBD 3, PSA 162.09, QED 0.15
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MRYMOKKNOJHNGA-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 456.41, ALogP 2.87, HBA 7, HBD 4, PSA 163.86, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Br)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: YGNAWOHQXHHMEH-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.31, ALogP 3.5, HBA 7, HBD 4, PSA 163.86, QED 0.23
Compound (SMILES): O=c1[nH]c2cccc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1
InChIKey: IDPWBWIJHPPEBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.86, ALogP 5.12, HBA 4, HBD 3, PSA 104.05, QED 0.37
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)c2[nH]1
InChIKey: VYGTUYMZWMJCNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 449.41, ALogP 4.47, HBA 4, HBD 3, PSA 104.05, QED 0.42
Compound (SMILES): O=c1[nH]c2cccc(Oc3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)c2[nH]1
InChIKey: KWHOMFUVLSAEAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.41, ALogP 4.47, HBA 4, HBD 3, PSA 104.05, QED 0.42
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc(OC(F)(F)F)c4)c3)c2[nH]1
InChIKey: OLRYXRZPIMVSFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 465.41, ALogP 4.35, HBA 5, HBD 3, PSA 113.28, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: GLDPXWNDIUPOHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.53, ALogP 5.38, HBA 5, HBD 3, PSA 104.8, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIKey: LBXAMVYVKDHJBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 481.56, ALogP 5.69, HBA 5, HBD 3, PSA 104.8, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIKey: DOOHEZACSGBMDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 493.45, ALogP 5.41, HBA 5, HBD 3, PSA 104.8, QED 0.3