lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)c1cccc(-c2cccc3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
InChIKey: YNXYTOJEFCKHEM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 453.97, ALogP 6.33, HBA 3, HBD 1, PSA 38.33, QED 0.33
Compound (SMILES): NC(=O)CNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIKey: WUEQPALOIZXSGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 486.49, ALogP 5.53, HBA 3, HBD 2, PSA 72.19, QED 0.35
Compound (SMILES): Clc1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: WPNNDKHQYVORDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): c1ccc(-c2ccc3[nH]ncc3c2)cc1
InChIKey: JQHTYMOOIFVIJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1797 nM (pChEMBL 5.75)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Fc1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: OYUSSTRGYVQVEE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 212.23, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Cc1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: KXZXNLHJKUDAQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CCc1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: MSZQIMOHOGZARD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 222.29, ALogP 3.79, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC(C)c1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: GNHMXTAFCQXTQG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 236.32, ALogP 4.35, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC(C)(C)c1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: CISHPMUQLTYQDL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 250.34, ALogP 4.53, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: PJYBQLCOMOPZIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 262.23, ALogP 4.25, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): FC(F)c1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: BMPXPBSETVIDSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 244.24, ALogP 4.17, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: OARAWCIGFKPUOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 278.23, ALogP 4.13, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): N#Cc1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: UPRRZFSNUVXMOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 219.25, ALogP 3.1, HBA 2, HBD 1, PSA 52.47, QED 0.68
Compound (SMILES): Fc1cccc(-c2ccc3[nH]ncc3c2)c1C(F)(F)F
InChIKey: GCIFQXCKLWKXPI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.22, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Fc1ccc(-c2ccc3[nH]ncc3c2)c(C(F)(F)F)c1
InChIKey: HHCCDKWJHHNZND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 280.22, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Fc1ccc(C(F)(F)F)c(-c2ccc3[nH]ncc3c2)c1
InChIKey: TVAIIHSCCMEHLG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 280.22, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Fc1cccc(C(F)(F)F)c1-c1ccc2[nH]ncc2c1
InChIKey: PRDXUIGUMMDGBL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 280.22, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Fc1c(-c2ccccc2C(F)(F)F)ccc2[nH]ncc12
InChIKey: XTEOOQGHFDZVDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 280.22, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Fc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: YETYETHLQCIHEE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 280.22, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Cc1n[nH]c2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: AZMMWBUQIXBLDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 276.26, ALogP 4.56, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): c1cncc(CNc2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3n2)c1
InChIKey: DCLOYUQZPOKYDM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 413.49, ALogP 3.61, HBA 8, HBD 2, PSA 88.09, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3ncnc4ccc(NCc5cccc(Cl)c5)nc34)cc2)CC1
InChIKey: SINWNRPVOPGVAE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.99, ALogP 4.79, HBA 7, HBD 2, PSA 69.21, QED 0.43
Compound (SMILES): Cc1cn2cc(CNc3ncnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2s1
InChIKey: HTUXRAUCKBVRRI-HXUWFJFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 477.54, ALogP 5.27, HBA 8, HBD 1, PSA 71.24, QED 0.37
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: FQGDIYVVDKJSNC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 494.56, ALogP 4.15, HBA 9, HBD 1, PSA 104.68, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(CC(=O)Nc4cc(C5CC5)nn4-c4ccccc4)nn3)cc2)cn1
InChIKey: OOSFKAZKSXUEGV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.53, ALogP 4.14, HBA 8, HBD 1, PSA 95.45, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cn2cc(-c3ccc(-n4ccnc4)nc3)nn2)n(-c2cccnc2)n1
InChIKey: ZKPYYDAYCYGVLR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.53, ALogP 3.04, HBA 10, HBD 1, PSA 121.23, QED 0.41
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1cccc(-c2nccs2)c1)C1CC1
InChIKey: VXBUABPTAFKXED-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 4233 nM (pChEMBL 5.369999885559082)
Descriptors: MW 433.46, ALogP 5.91, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): CC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: JGYGLGXRSWCQPC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 435.47, ALogP 6.15, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): O=C1NCCc2nc(OCc3ccccc3)ccc21
InChIKey: SETVLJWRUXEFGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 254.29, ALogP 1.95, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C1NCCc2nc(OCc3ccccc3F)ccc21
InChIKey: ZGTRITDSAUQVOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 272.28, ALogP 2.09, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C1NCCc2nc(OCc3cccc(F)c3)ccc21
InChIKey: FMUAFDSEYCJYKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulator activity at rat mGlu1 receptor expressed in HEK293 cells assessed as glutamate-induced calcium mobilization treated 140s prior to glutamate challenge by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.28, ALogP 2.09, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C1NCCc2nc(OCc3cccc(Cl)c3)ccc21
InChIKey: HLKNFJAUKIHMES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 288.73, ALogP 2.6, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): O=C1c2ccc(OCc3cccc(F)c3)nc2CCN1CC1CCC1
InChIKey: BDJUUYFFRXWHHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 340.4, ALogP 3.6, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(CN2CCc3nc(OCc4cccc(F)c4)ccc3C2=O)COC1
InChIKey: PHIQTSQTVGCYPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 356.4, ALogP 2.83, HBA 4, HBD 0, PSA 51.66, QED 0.83
Compound (SMILES): O=C1c2ccc(OCc3cccc(F)c3)nc2CCN1Cc1ccccc1
InChIKey: YMPXMMDJTCRKIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 362.4, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CCCC4)cn2)c1
InChIKey: VXUZVATZVGRSHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 346.39, ALogP 2.66, HBA 5, HBD 2, PSA 99.39, QED 0.76
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CC(c3cn[nH]c3)CC4)cn2)c1
InChIKey: NRJLSFKZAQFLCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 412.46, ALogP 2.77, HBA 6, HBD 3, PSA 128.07, QED 0.46
Compound (SMILES): CC1CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: DTMLASFEUYRUGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 335.41, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: CMSVKLVKNBMOSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 349.44, ALogP 3.42, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC1(C)CCc2[nH]nc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1
InChIKey: HRFBSHHNIMWMNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.44, ALogP 3.42, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC(F)(F)C2
InChIKey: MEKYNOFETGQGRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.36, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CC1)C2
InChIKey: STCNDRXGYAQSKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.42, ALogP 3.18, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): COC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: QTGPFHRVNUSSMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.44, ALogP 2.8, HBA 5, HBD 2, PSA 84.83, QED 0.73
Compound (SMILES): CC1(CO)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: SXIQTGHCRRJBCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.44, ALogP 2.39, HBA 5, HBD 3, PSA 95.83, QED 0.65
Compound (SMILES): CNc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: TXPDTPCVPUCNLG-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 379.82, ALogP 2.11, HBA 5, HBD 3, PSA 90.38, QED 0.76
Compound (SMILES): CCNc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: AUZZMSWDOWIGBS-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.85, ALogP 2.5, HBA 5, HBD 3, PSA 90.38, QED 0.73
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NCCO)nc2C1
InChIKey: OTNRQSFXQPEJEL-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.85, ALogP 1.47, HBA 6, HBD 4, PSA 110.61, QED 0.57
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCCC3)nc2C1
InChIKey: HRHBGKRPPKDNHX-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.92, ALogP 3.42, HBA 5, HBD 3, PSA 90.38, QED 0.67
Compound (SMILES): C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: HRCGSBHCRJQDMC-NWDGAFQWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.33, ALogP 3.41, HBA 5, HBD 3, PSA 90.38, QED 0.68
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(F)c(F)c1
InChIKey: KZHHXCCLGNIRRE-YVEFUNNKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.45, ALogP 2.77, HBA 5, HBD 3, PSA 90.38, QED 0.69
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(Cl)c(Cl)c1
InChIKey: WIXXOCCJPBPLGM-YVEFUNNKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.36, ALogP 3.8, HBA 5, HBD 3, PSA 90.38, QED 0.64
Compound (SMILES): C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(C(F)(F)F)c(F)c1)CC2
InChIKey: PUBDIGIICIUOBQ-NWDGAFQWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.43, ALogP 3.26, HBA 5, HBD 3, PSA 90.38, QED 0.62
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(OC)c(Cl)c1
InChIKey: SLPSOQSJJLVJPX-SUMWQHHRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.94, ALogP 3.15, HBA 6, HBD 3, PSA 99.61, QED 0.62
Compound (SMILES): COc1cc2ccnc(Oc3ccc(F)cc3)c2cc1OC
InChIKey: AHHGHXFTQVZBPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 299.3, ALogP 4.18, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): Fc1cc(F)c(Oc2ncnc3[nH]ccc23)c(F)c1
InChIKey: NCCDBGIIFCZUHL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 265.19, ALogP 3.17, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1CN
InChIKey: QUIWZJSYFWGPPN-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc(CN)c1
InChIKey: BBKQWNRTHAAOCF-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1
InChIKey: SKADTYBOPRWKKH-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): CCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: COPATRABLBBGEU-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.55, ALogP 4.24, HBA 6, HBD 5, PSA 106.61, QED 0.23
Compound (SMILES): NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: PXGACZIIBAUFAF-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 474.56, ALogP 3.18, HBA 7, HBD 6, PSA 132.63, QED 0.18
Compound (SMILES): NCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: BXHILAZVUUWFPJ-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.59, ALogP 3.57, HBA 7, HBD 6, PSA 132.63, QED 0.17
Compound (SMILES): NCCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: OIDYEIRWMIDJOH-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.62, ALogP 3.96, HBA 7, HBD 6, PSA 132.63, QED 0.15
Compound (SMILES): O=C(Nc1sccc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: SQZHKXHDHILXPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 328.44, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C(Nc1cscc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: DRMYRTXHJNCMOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 328.44, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: UZUFADXRFAFRST-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.29, ALogP 3.01, HBA 5, HBD 2, PSA 114.9, QED 0.68
Compound (SMILES): CCO/C=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JHCDIJLFNUVZDR-ZMOGYAJESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.35, ALogP 4.12, HBA 6, HBD 1, PSA 110.47, QED 0.43
Compound (SMILES): N=c1c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIKey: RSJSSZYQFYQHIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 459.33, ALogP 2.1, HBA 7, HBD 3, PSA 132.78, QED 0.4
Compound (SMILES): N#Cc1c(N)nn2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: OLFVFQXAJFEPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 508.36, ALogP 3.2, HBA 8, HBD 2, PSA 145.09, QED 0.38
Compound (SMILES): CCOC(=O)c1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: POBVBOGGRZPTNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 541.39, ALogP 3.32, HBA 9, HBD 1, PSA 134.47, QED 0.34
Compound (SMILES): CCOC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: ZAXZTYYRKHRFJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 555.41, ALogP 3.25, HBA 9, HBD 1, PSA 134.47, QED 0.32
Compound (SMILES): CC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: OHIQSSKEZXNNSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 525.39, ALogP 3.28, HBA 8, HBD 1, PSA 125.24, QED 0.38
Compound (SMILES): CCOC(=O)n1c(=O)nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn21
InChIKey: WGWHUBDOVKDBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 557.39, ALogP 2.92, HBA 10, HBD 1, PSA 143.58, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nnnc32)cc1
InChIKey: YWRVKUQSWBCUCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 470.31, ALogP 2.54, HBA 8, HBD 1, PSA 121.06, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2N=CN2NC(=O)CN=C32)cc1
InChIKey: XVAUXIJIDQRFIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 499.35, ALogP 2.32, HBA 7, HBD 2, PSA 122.15, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2[nH]c(=O)c(=O)nc32)cc1
InChIKey: KVFDUIOUNPGIGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 513.33, ALogP 1.8, HBA 8, HBD 2, PSA 145.21, QED 0.35
Compound (SMILES): CC1=CC(C)=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=N1
InChIKey: NFHGGFVOLNWVNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 523.42, ALogP 4.57, HBA 7, HBD 1, PSA 105.41, QED 0.54
Compound (SMILES): N#CC1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1
InChIKey: AKEAGBYTGDLWNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 535.39, ALogP 2.97, HBA 9, HBD 2, PSA 155.22, QED 0.53
Compound (SMILES): O=C(NCc1cccc(-c2nccs2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: FOQGKYFZJPXSNG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.39, ALogP 5.03, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OC(F)(F)F)cc2)c1
InChIKey: RFIHHSLMEUBESC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 486.45, ALogP 5.78, HBA 6, HBD 1, PSA 82.81, QED 0.32
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(COC1)C2
InChIKey: RTZIZMCIJALUIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 363.42, ALogP 2.41, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CCOC1)C2
InChIKey: DGTFAVKOOZFPJL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 377.45, ALogP 2.8, HBA 5, HBD 2, PSA 84.83, QED 0.73
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CC1CC1C2
InChIKey: SPABBLGEKOWLOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 333.4, ALogP 2.64, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2
InChIKey: CZAHTSYZRWGJOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.42, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: COBZZNVRTKQJFM-FQEVSTJZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 406.53, ALogP 3.52, HBA 5, HBD 2, PSA 78.84, QED 0.66
Compound (SMILES): CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: XFYUTGIEFKGWND-NRFANRHFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 420.56, ALogP 3.91, HBA 5, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): CN(C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: XFYUTGIEFKGWND-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.56, ALogP 3.91, HBA 5, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCNCC4)c3)n[nH]c2C1
InChIKey: ILYQIAVPXLQYSF-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 432.57, ALogP 3.96, HBA 5, HBD 3, PSA 87.63, QED 0.57
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CCS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
InChIKey: GLURFGLYQHSJCV-FQEVSTJZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.58, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.57
Compound (SMILES): Cc1cccc([C@H](CCN(C)C)n2cc(NC(=O)c3n[nH]c4c3CCC(C)(C)C4)cn2)c1
InChIKey: IXJCBGOCROYMTK-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 434.59, ALogP 4.22, HBA 5, HBD 2, PSA 78.84, QED 0.58
Compound (SMILES): CN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: PGNRWZCKDIYZQF-NRFANRHFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 455.01, ALogP 4.57, HBA 5, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: JBDDWLROQZRLAO-KKUMJFAQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 2 hrs by ELISA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21
InChIKey: PNMQDIXULZYDDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.47, ALogP 3.05, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccccc3)cn21
InChIKey: BZZNTGXOMQQOFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 2544 nM (pChEMBL 5.590000152587891)
Descriptors: MW 339.44, ALogP 2.99, HBA 3, HBD 2, PSA 63.13, QED 0.9
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccncc3)cn21
InChIKey: RIJFIAYCCAIZAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 5471 nM (pChEMBL 5.260000228881836)
Descriptors: MW 340.43, ALogP 2.39, HBA 4, HBD 2, PSA 76.02, QED 0.9
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccc(F)cc3)cn21
InChIKey: YHZYNNQYZPVEPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 2548 nM (pChEMBL 5.590000152587891)
Descriptors: MW 357.43, ALogP 3.13, HBA 3, HBD 2, PSA 63.13, QED 0.88
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccccc3F)cn21
InChIKey: VCHOFCUXZNKQNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 357.43, ALogP 3.13, HBA 3, HBD 2, PSA 63.13, QED 0.88
Compound (SMILES): CCNC(=O)C1(Nc2nc(NCCc3ccc(Cl)c(Cl)c3)nc(N3CCCC3)n2)Cc2ccccc2C1
InChIKey: JQMVIRYMEBHHLH-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 540.5, ALogP 4.52, HBA 7, HBD 3, PSA 95.07, QED 0.37
Compound (SMILES): CCNC(=O)C1(Nc2nc(N[C@@H](C)c3ccccc3)nc(N3CC4CC3CN4C(=O)c3cccc(C(F)(F)F)c3)n2)Cc2ccccc2C1
InChIKey: AYUCDWWRXAGKOK-LWJVVSBASA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 670.74, ALogP 5.25, HBA 8, HBD 3, PSA 115.38, QED 0.22
Compound (SMILES): CCNC(=O)C1(Nc2nc(N[C@H](C)c3ccccc3)nc(N3CC4CC3CN4C(=O)c3cccc(C(F)(F)F)c3)n2)Cc2ccccc2C1
InChIKey: AYUCDWWRXAGKOK-JOLTYGGCSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 670.74, ALogP 5.25, HBA 8, HBD 3, PSA 115.38, QED 0.22
Compound (SMILES): CCNC(=O)C1(Nc2nc(NCc3ccccc3)nc(N3CC4CC3CN4C(=O)c3cccc(C(F)(F)F)c3)n2)Cc2ccccc2C1
InChIKey: OEQDWAQDWSNCPD-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 656.71, ALogP 4.69, HBA 8, HBD 3, PSA 115.38, QED 0.24
Compound (SMILES): CCNC(=O)C1(Nc2nc(NCCc3ccccc3)nc(N3CC4CC3CN4C(=O)c3cccc(C(F)(F)F)c3)n2)Cc2ccccc2C1
InChIKey: JAFMEAADJWHNTO-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 670.74, ALogP 4.73, HBA 8, HBD 3, PSA 115.38, QED 0.22
Compound (SMILES): CCNC(=O)C1(Nc2nc(NCC)nc(N3CC4CC3CN4C(=O)c3cccc(C(F)(F)F)c3)n2)Cc2ccccc2C1
InChIKey: WGGWZULYFUEHAJ-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.64, ALogP 3.51, HBA 8, HBD 3, PSA 115.38, QED 0.36