lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: ZEGVKVUNJXJDFD-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 572.75, ALogP 4.32, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XUIXYHLPAUINEV-TTYBACRPSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.65, ALogP 7.13, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]3CN(C(=O)c4ccc(C(=O)N5C[C@@H](C(=O)N[C@H]6C[C@@H]6c6ccccc6)[C@H](C(=O)N[C@H]6C[C@@H]6c6ccccc6)C5)cc4)C[C@H]3C(=O)N[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIKey: VXDYISZSVGLSDL-XQSRVADUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1368.71
Compound (SMILES): Cl.O=C(C(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)c1ccccc1)N1CCNCC1
InChIKey: IXPCYNSBPLGRAZ-CDNAVYIPSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 618.78, ALogP 5.04, HBA 6, HBD 2, PSA 93.8, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)NC1(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: MZPAHGHYVIVYNM-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1160.47
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: XLKKWBCCBLAAGT-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 915.08, ALogP 5.58, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CC2(CCNCC2)C1.O=C(O)C(F)(F)F
InChIKey: YABYNSPOIHGKBJ-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 610.8, ALogP 4.85, HBA 6, HBD 2, PSA 93.8, QED 0.36
Compound (SMILES): CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: FNWJTKORFPPIAM-QTQZEZTPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE in human HCT-116 cells incubated for 1 hr by Western blot analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.5, ALogP -0.21, HBA 11, HBD 4, PSA 185.04, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)/C=C/C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OARRRJMBVLTHME-OMZBKJOOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1188.48
Compound (SMILES): O=C(Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1)C1CC1
InChIKey: ZGJPEVGMGPUSJY-YJBOKZPZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 337.78 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.92, ALogP 3.9, HBA 7, HBD 3, PSA 113.83, QED 0.45
Compound (SMILES): O=C(NCCCCCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: SBUMQHNOHGSMGP-LJAQFQLOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 893.1, ALogP 4.75, HBA 7, HBD 5, PSA 177.25, QED 0.09
Compound (SMILES): C[N+]12CCC(CC1)C(Oc1ccc(/C=C/c3ccccc3)cc1)C2.[I-]
InChIKey: QKBJZXRBCXKJCP-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 320.46, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): C[N+]1(C)CCCC(Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: FREZKXBSCDYIDS-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: NVBSEMQBJVQXCV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.3, ALogP 2.88, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MSRDJAWAKVTHNS-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1162.44
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-n4ccnc4)cc3)nc(SCCN)nc12
InChIKey: WBTZHHCDIMUWMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/G1/S-specific cyclin-D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK2/cyclin D1 (unknown origin) expressed in Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.54, ALogP 3.32, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: RAMQMFWRACZIIV-PWYWENMFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1181.49
Compound (SMILES): CCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HLWOSHGABMZUHP-CDIXZCHFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 820.99, ALogP 4.22, HBA 6, HBD 4, PSA 157.02, QED 0.16
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)nc2s1
InChIKey: JJFYUQKAJYRNHL-YOEHRIQHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 169.14 nM (pChEMBL 6.769999980926514)
Descriptors: MW 527.41, ALogP 3.21, HBA 9, HBD 3, PSA 126.72, QED 0.36
Compound (SMILES): CN1CCCC1c1cc2ccc(O)cc2o1
InChIKey: STOHKMQGYFFHMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 45310 nM (pChEMBL 4.340000152587891)
Descriptors: MW 217.27, ALogP 2.91, HBA 3, HBD 1, PSA 36.61, QED 0.8
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2c(c1)OCCO2
InChIKey: XRAHIDZAOGSWBC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin-D3 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.44, ALogP 2.6, HBA 8, HBD 2, PSA 84.43, QED 0.68
Compound (SMILES): O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ncc(F)c4c65)OC3)nc2N1
InChIKey: DTODKLZFABOOOA-CWJUMGKGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 467.46, ALogP 1.28, HBA 9, HBD 2, PSA 116.6, QED 0.58
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1
InChIKey: QPEWSVDGDKWHMX-BONVTDFDSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 24.69 nM (pChEMBL 7.610000133514404)
Descriptors: MW 508.92, ALogP 3.75, HBA 9, HBD 3, PSA 123.64, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2C(F)(F)F)n(C2CCS(=O)(=O)C2)n1
InChIKey: LVQJVRVRSGRQES-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.41, ALogP 2.59, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): COC(=O)CCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GVYYNIQEMHJOLI-LJAQFQLOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 921.11, ALogP 4.93, HBA 8, HBD 4, PSA 183.32, QED 0.08
Compound (SMILES): C[N+]12CCC(CC1)C(Oc1ccc(/C=C/c3ccccc3)cc1)C2.[I-]
InChIKey: QKBJZXRBCXKJCP-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 320.46, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Negative co-operative binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant in the presence of BRD9-BD as complex with compound by ITC analysis
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): C[N+]1(C)CCCC(Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: FREZKXBSCDYIDS-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: JDWXSDWMRKCGRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 476.43, ALogP 5.07, HBA 7, HBD 2, PSA 74.49, QED 0.5
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-n4ccnc4)cc3)nc(SCCN)nc12
InChIKey: WBTZHHCDIMUWMI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged human CDK9/Cyclin T1 expressed in Sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.54, ALogP 3.32, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): CN1CCCC1c1cc2ccc(O)cc2o1
InChIKey: STOHKMQGYFFHMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at high sensitivity isoform human (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response at holding potential of -50 mV by two-electrode voltage clamp technique
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 217.27, ALogP 2.91, HBA 3, HBD 1, PSA 36.61, QED 0.8
Compound (SMILES): O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ncc(F)c4c65)OC3)nc2N1
InChIKey: DTODKLZFABOOOA-CWJUMGKGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.46, ALogP 1.28, HBA 9, HBD 2, PSA 116.6, QED 0.58
Compound (SMILES): C[N+]12CCC(CC1)C(Oc1ccc(/C=C/c3ccccc3)cc1)C2.[I-]
InChIKey: QKBJZXRBCXKJCP-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 320.46, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant using FAM-DEALAHypYIPMDDDFQLRSF peptide as substrate by fluorescence polarisation
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: JDWXSDWMRKCGRC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 476.43, ALogP 5.07, HBA 7, HBD 2, PSA 74.49, QED 0.5
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-n4ccnc4)cc3)nc(SCCN)nc12
InChIKey: WBTZHHCDIMUWMI-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of GST-tagged human CDK12/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.54, ALogP 3.32, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2cccc3ccccc23)[C@H]1OC(=O)c1cccc2ccccc12
InChIKey: PSBROSWEMLTASJ-BQOYKFDPSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 815.52, ALogP 4.41, HBA 16, HBD 5, PSA 291.27, QED 0.08
Compound (SMILES): CN1CCCC1c1cc2ccc(O)cc2o1
InChIKey: STOHKMQGYFFHMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at low sensitivity isoform human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response at holding potential of -50 mV by two-electrode voltage clamp technique
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 217.27, ALogP 2.91, HBA 3, HBD 1, PSA 36.61, QED 0.8
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Co-operative binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant in the presence of BRD9-BD as complex with compound using FAM-DEALAHypYIPMDDDFQLRSF peptide as substrate by fluorescence polarization assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: JDWXSDWMRKCGRC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 476.43, ALogP 5.07, HBA 7, HBD 2, PSA 74.49, QED 0.5
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-n4ccnc4)cc3)nc(SCCN)nc12
InChIKey: WBTZHHCDIMUWMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of GST-tagged human CDK13/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.54, ALogP 3.32, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c21
InChIKey: XDTKWAGKBLDFOE-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1/Jak3 in human PBMC assessed as inhibition of IL2-stimulated phosphorylation of STAT5
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.45, ALogP 3.49, HBA 5, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(c1)CCNC2=O
InChIKey: FKXQDPHVYFMAIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 352.37, ALogP 3.65, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(c1)OCC(=O)N2C
InChIKey: SCXSJPUPXKGLAY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.36, ALogP 3.72, HBA 5, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Negative co-operative binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant in the presence of BRD9-BD as complex with compound by ITC analysis
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant using FAM-DEALAHypYIPMDDDFQLRSF peptide as substrate by fluorescence polarisation
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Co-operative binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant in the presence of BRD9-BD as complex with compound using FAM-DEALAHypYIPMDDDFQLRSF peptide as substrate by fluorescence polarization assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQCZOBZKBAZEJU-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 931.16, ALogP -0.49, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)c1
InChIKey: XHBPKYNEBVKBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 473.55, ALogP 4.59, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(CCOCCO)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: MDDTXWKBXKJAGB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 cells assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 613.67, ALogP 4.83, HBA 11, HBD 1, PSA 135.14, QED 0.12
Compound (SMILES): CC(C)c1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: NYKXCRLJKONENG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.56, ALogP 2.07, HBA 5, HBD 1, PSA 100.78, QED 0.79
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2ccccn12
InChIKey: JAJHZQMZEXOYNC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged/C-terminal His-tagged human recombinant HDAC4 (627 to 1084 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 517.52, ALogP 6.82, HBA 7, HBD 2, PSA 96.93, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: MEXBWEBSXKCCSI-WDYNHAJCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 586.78, ALogP 6.81, HBA 7, HBD 1, PSA 97.56, QED 0.21
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QLEAZXNEYDHBJE-BAQBVXSRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 930.63, ALogP 3.65, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): O=C(O)CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIKey: ANRGNNSUQLCKLH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.46, ALogP 4.07, HBA 6, HBD 1, PSA 80.9, QED 0.45
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCN1CCN(c2ccccn2)CC1
InChIKey: QIWDESFBOGLASL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.9, ALogP 3.69, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: PWTMEJOXAUSTDY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.88, ALogP 2.04, HBA 5, HBD 2, PSA 94.64, QED 0.69
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: VYNVIHJDBGWNKO-WUFINQPMSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.64, ALogP 5.02, HBA 3, HBD 3, PSA 44.29, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: IGIRIPQQEQZJIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AZPZBPNFCIMCGA-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 902.12, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: CPAHREFSCZMQCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.59, ALogP 5.74, HBA 7, HBD 1, PSA 93.01, QED 0.33
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): COc1ccc2c(O)c(C(=O)Nc3ccc(CN)cc3)ccc2c1.Cl
InChIKey: FIHKGTSOGOIHCC-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of KLK1 (unknown origin) assessed as release of AMC fluorescent product using H-PFR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 322.36, ALogP 3.27, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOCCCCOc3cccc2c3)cc1OC
InChIKey: OMGPIDRAHNFBAN-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 773.96, ALogP 8.25, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-GOCITDOZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): COc1ccccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: YSJHXKOMHWRLNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 394.52, ALogP 4.13, HBA 4, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BVIDZAGIDOQWSF-IGKWTDBASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.68, ALogP 5.23, HBA 7, HBD 2, PSA 96.17, QED 0.46
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(O)c2ccccc2)n1
InChIKey: OJSKWCXPUVTNCF-UKOIWPHMSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD2 BD2/BD1 Y113A mutant (1 to 473 residues) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.4, ALogP 1.66, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): CC(O)CSCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: ZSZQWDGBZAXLBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.38
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: FFGFZIDXGSOSHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 412.51, ALogP 4.27, HBA 4, HBD 2, PSA 59.59, QED 0.57
Compound (SMILES): c1ccc2c(-c3ccc4n[nH]nc4c3)c[nH]c2c1
InChIKey: UPJDIMIGNHUVQU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: HXCBQRLIGJTEDT-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 443.9, ALogP 4.27, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCN2C4CCC2c2c(cccc24)-c2cnc1[nH]2)CC3
InChIKey: XTDKCXUQMVXUHE-SFMHXDGCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 557.78, ALogP 6.25, HBA 5, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: RGZUYPIISREBSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.49, ALogP 4.16, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): NC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: QZBVZNKZPACUDP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus-infected Sf9 cells using Boc-Lys (acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 391.45, ALogP 3.71, HBA 5, HBD 3, PSA 95.66, QED 0.47
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(c5ncc(C(=O)NO)cn5)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: VPTVCYOEECUFBP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.51, ALogP 1.62, HBA 13, HBD 4, PSA 200.02, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: UWLKJWNMATVCTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.39, ALogP 2.28, HBA 5, HBD 1, PSA 89.54, QED 0.81
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
InChIKey: JQARXIBZEVLFMI-RPBOFIJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 532.69, ALogP 5.72, HBA 7, HBD 1, PSA 97.56, QED 0.3
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3ccsc23)cc1C1CCCC1
InChIKey: OKIHVJIMTWMQNF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CAMKK2 in human LNCaP C4-2 cells assessed as reduction AMPK phosphorylation at Thr172 incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.4, ALogP 4.71, HBA 4, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnnc2-c2cccs2)c(F)c1
InChIKey: RCMJXOWHNPWZBG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 6045 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.31, ALogP 1.85, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): Cc1cnc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: MOOKYUJNQRPDEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 534.54, ALogP 5.93, HBA 7, HBD 2, PSA 101.8, QED 0.29
Compound (SMILES): COc1cccc(-c2cn3c(nc4cc(F)c(F)cc43)c(N)n2)c1
InChIKey: IWEHFIDUVARCKN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A expressed in human HEK293 cells assessed as reduction in cAMP production preincubated for 10 mins followed by NECA stimulation and measured after 30 mins by micro plate reader method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.31, ALogP 3.42, HBA 5, HBD 1, PSA 65.44, QED 0.61
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: HRSOTZFHFDXFAE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST fusion tagged FGFR3 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.55, ALogP 3.25, HBA 9, HBD 1, PSA 85.92, QED 0.41
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: LTHGSGNCNMDKSD-MOVYNIQHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 225.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 602.54, ALogP 5.16, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOCC(=O)N[C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: ANWDORHPLCZJMK-YMPSBWASSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1121.82
Compound (SMILES): C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: UCRLRCYXXQTIRC-ZOOAPQFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 155.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 502.02, ALogP 6.6, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: SBNOWXXHMKPULR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 504.55, ALogP 3.81, HBA 10, HBD 3, PSA 134.87, QED 0.25