lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N2
InChIKey: RZMZSLGBWMSARY-ZWRUYHAFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in COS7 cells
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1405.67
Compound (SMILES): CN1CCN(CCCC#Cc2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)CC1
InChIKey: YIICPBQWCOBAJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 546.6, ALogP 5.05, HBA 6, HBD 1, PSA 65.77, QED 0.27
Compound (SMILES): CN(C)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIKey: LBORYVQDGDVAMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.51, ALogP 6.4, HBA 5, HBD 1, PSA 62.53, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIKey: RBGUOHBCKRTPMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.58, ALogP 5.58, HBA 6, HBD 1, PSA 96.67, QED 0.29
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: DPZKEIWOADCWJT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 419.32, ALogP 4.44, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): O=C(Oc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: VOPPBFQLAPMDPK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.32, ALogP 4.44, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: UIUBXGQBTAGMLS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: VANQOAFYCGMJFN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: BJCDGEPFKSLHPU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 427.43, ALogP 5.09, HBA 4, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(F)c2)c1
InChIKey: PXIXFRQOZKDTCC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 364.38, ALogP 4.34, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: NWYMVZYVVNQYFE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.38, ALogP 4.34, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: HUJOJFKROCQKBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 414.38, ALogP 5.22, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C#N)c2)c1
InChIKey: YTAQUZZUBZVOFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.4, ALogP 4.07, HBA 4, HBD 2, PSA 91.22, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: UTAJHKSGYJSZBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): O=C(CCC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RCOIEEVFTMWYLS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 474.65, ALogP 6.53, HBA 2, HBD 0, PSA 23.55, QED 0.29
Compound (SMILES): O=C(CCCC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: NCPOSTPOYGDVLG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.68, ALogP 6.92, HBA 2, HBD 0, PSA 23.55, QED 0.26
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DNMNLRHDLUAUHW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.7, ALogP 7.31, HBA 2, HBD 0, PSA 23.55, QED 0.21
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCC3)CC2)c2ccccc21
InChIKey: DJJKPUGBUZJPET-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 356.47, ALogP 2.13, HBA 5, HBD 1, PSA 59.27, QED 0.91
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCCC3)CC2)c2ccccc21
InChIKey: WKKRJIVFCWLDCU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 370.5, ALogP 2.52, HBA 5, HBD 1, PSA 59.27, QED 0.9
Compound (SMILES): O=C(C[C@H]1C/C=C/CCCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: UKJMKJLWGIJYMN-NJPHHMIOSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.01, ALogP 4.88, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: DRDSZZCLAHXSAE-DIQFXESUSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: VJOZJBFMGBVMBJ-NNKZLPCBSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.98, ALogP 4.49, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): N#Cc1ccccc1Oc1ncnc(N2CCC(On3ccc(N)nc3=O)CC2)c1F
InChIKey: QVDSNGZBECVWHI-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.41, ALogP 1.52, HBA 10, HBD 1, PSA 132.18, QED 0.65
Compound (SMILES): COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@@]21OC
InChIKey: IGSYALWDCAHJEF-FCHUYYIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 368.43, ALogP 4.28, HBA 5, HBD 1, PSA 57.15, QED 0.82
Compound (SMILES): O=Cc1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: FJZRCLCBDONNNU-LRDDRELGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.27, ALogP 2.52, HBA 5, HBD 2, PSA 75.99, QED 0.79
Compound (SMILES): COc1cc2c(cc1O)O[C@H]1c3cc(CC=C(C)C)c(OC)cc3OC[C@@H]21
InChIKey: YBJTWUNILZOAFZ-AOMKIAJQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.43, ALogP 4.53, HBA 5, HBD 1, PSA 57.15, QED 0.8
Compound (SMILES): COc1cc2c(cc1O)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@H]21
InChIKey: CVUYVQZALVRDIK-BTYIYWSLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.4, ALogP 4.22, HBA 5, HBD 2, PSA 68.15, QED 0.81
Compound (SMILES): Cc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4F)no3)cc(F)cc12
InChIKey: OLYDUZVYCKSAIT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 551.47, ALogP 6.29, HBA 5, HBD 1, PSA 77.13, QED 0.2
Compound (SMILES): Cc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIKey: VDLWBLVYGLGZJT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 533.48, ALogP 6.15, HBA 5, HBD 1, PSA 77.13, QED 0.27
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NC(=O)c4ccc(F)c(F)c4)o3)cc(F)cc12
InChIKey: ZZGSUUJCUMBCJD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 531.32, ALogP 7.02, HBA 5, HBD 1, PSA 72.95, QED 0.26
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NC(=O)c4ccc(Cl)cc4Cl)o3)cc(F)cc12
InChIKey: GPMNLSHKMZWNSW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 564.23, ALogP 8.05, HBA 5, HBD 1, PSA 72.95, QED 0.23
Compound (SMILES): CCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIKey: RTTYGSOJLHFJNM-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.52, ALogP 3.53, HBA 6, HBD 3, PSA 80.21, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC2CCNC2)c1
InChIKey: MTFSICMATXENLK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.5, ALogP 3.28, HBA 6, HBD 3, PSA 80.21, QED 0.47
Compound (SMILES): CNCCNC(C)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIKey: XEIFZBWMFYSKNU-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 475.52, ALogP 3.7, HBA 6, HBD 3, PSA 80.21, QED 0.39
Compound (SMILES): CNCCNC(=O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIKey: FCZAZZTXGKWUJM-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.47, ALogP 2.78, HBA 6, HBD 3, PSA 97.28, QED 0.41
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: NXGSOYKUJRXNDI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at PPARdelta co-transfected with GAL4-PPAR fusion protein assessed as inhibition of GW-501516-induced response by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)c(C)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: PVSZVADVHFOODE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): CCCCOc1ccc(-c2cccc(C(=O)O)c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: ZQMRWLOZDCPEGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): CCCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: VHHPOJGXZXTKKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2Cl)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: LOWUDHVVHHIQKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 470.92, ALogP 4.75, HBA 8, HBD 3, PSA 123.64, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: INIPJCMUHKXHJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 616.65, ALogP 6.19, HBA 9, HBD 3, PSA 123.22, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: JDFGIOCJMJJUNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 497.63, ALogP 6.06, HBA 8, HBD 3, PSA 110.75, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C3CC3)n[nH]2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: YCGAVAFYTUFYPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.52, ALogP 4.3, HBA 8, HBD 4, PSA 139.43, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SAMCEVLBPWDZMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 7188 nM (pChEMBL 5.139999866485596)
Descriptors: MW 495.59, ALogP 4.73, HBA 9, HBD 3, PSA 128.57, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc2Cl)CC1
InChIKey: KXTIIOOGQPWWGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.49, HBA 9, HBD 3, PSA 117.23, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: PPCDZYRDXIKRDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 593.74, ALogP 4.4, HBA 11, HBD 3, PSA 135.05, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: YQPHBBQBBMIYLO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 601.64, ALogP 5.47, HBA 9, HBD 3, PSA 117.23, QED 0.23
Compound (SMILES): CCN1CCN(c2cc(C(=O)Nc3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: HTEUQPWFMDGLKN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 615.66, ALogP 5.86, HBA 9, HBD 3, PSA 117.23, QED 0.21
Compound (SMILES): COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CCC(C5)N6C)cc4)ccnc23)ccc1Cl
InChIKey: PCVYJQQTOFZNQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 537.07, ALogP 6.07, HBA 7, HBD 0, PSA 58.79, QED 0.27
Compound (SMILES): Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(NCC56CCN(CC5)CC6)cc4)ccnc23)c1
InChIKey: WJWNCJMZJIZAHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.62, ALogP 5.73, HBA 7, HBD 2, PSA 78.58, QED 0.31
Compound (SMILES): Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N[C@@H]5CN6CCC5CC6)cc4)ccnc23)c1
InChIKey: GMJUHMVIMKBELC-AREMUKBSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 488.6, ALogP 5.34, HBA 7, HBD 2, PSA 78.58, QED 0.35
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O
InChIKey: JQTRPSHLFTZYHC-SESVXGAZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activation of progesterone receptor in human T47D cells after 20 hrs by PRE-tagged luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 351.49, ALogP 4.52, HBA 2, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC1(C)[C@H](O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O
InChIKey: QJRNEHJGTLWRJJ-BVYMYZFFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activation of progesterone receptor in human T47D cells after 20 hrs by PRE-tagged luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 353.51, ALogP 4.31, HBA 2, HBD 3, PSA 56.25, QED 0.66
Compound (SMILES): NC(=O)c1cccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)c1
InChIKey: CSYGIPIOQSVIRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 501.47, ALogP 5.43, HBA 5, HBD 2, PSA 102.38, QED 0.34
Compound (SMILES): COCCOCC(=O)Nc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIKey: UFELNXRWJPVQMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 589.57, ALogP 5.94, HBA 7, HBD 2, PSA 106.85, QED 0.2
Compound (SMILES): CN(C)CC(=O)Nc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIKey: BIAGWLDERXRFAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 558.56, ALogP 5.83, HBA 6, HBD 2, PSA 91.63, QED 0.26
Compound (SMILES): CN(C)CC(=O)Nc1cccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)c1
InChIKey: FQOBSFOIGPCIHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 558.56, ALogP 5.83, HBA 6, HBD 2, PSA 91.63, QED 0.26
Compound (SMILES): CN(C)CCc1ccccc1-c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: WJTUVBBDWNOHLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 529.57, ALogP 6.44, HBA 5, HBD 1, PSA 62.53, QED 0.26
Compound (SMILES): CN(C)CCc1cccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)c1
InChIKey: VGHGSNOCPAQYIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 529.57, ALogP 6.44, HBA 5, HBD 1, PSA 62.53, QED 0.26
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: KXXXIKKXBFGUQQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.36, ALogP 3.42, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: RYJBTTJPHRSGMH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.42, ALogP 4.57, HBA 4, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: GBPWFEROSKGANZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.8, ALogP 3.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: YSBLIXSPAOEYEF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 381.86, ALogP 4.2, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(c2ncccc2Cl)CC1
InChIKey: UCPBNPYSVDRUJY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.88, ALogP 3, HBA 4, HBD 3, PSA 84.49, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: UKGWFUZSKPSXKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.4, ALogP 3.93, HBA 5, HBD 2, PSA 85.89, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: DVSPKAXAAPVWJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.35, ALogP 3.79, HBA 4, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1
InChIKey: MFYSRFJCPLZFSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.41, ALogP 4.13, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2c2ccccc2)c1
InChIKey: OSVPUXFRMNLWJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.45, ALogP 4.69, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: WFXCDQBQHWXIRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.51, ALogP 5.1, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): COc1cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: PVRUBEUPMQSJRW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.66, ALogP 6.14, HBA 5, HBD 0, PSA 51.24, QED 0.25
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCCCC3)CC2)c2ccccc21
InChIKey: XWFLEYFEKNLMEU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 1794 nM (pChEMBL 5.75)
Descriptors: MW 384.52, ALogP 2.91, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: PSAAADXYVOOEGH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.55, ALogP 3.3, HBA 5, HBD 1, PSA 59.27, QED 0.86
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCCCCCCC3)CC2)c2ccccc21
InChIKey: OGNMDRLCQRJUJR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.61, ALogP 4.08, HBA 5, HBD 1, PSA 59.27, QED 0.8
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCC4(CCCCC4)C3)CC2)c2ccccc21
InChIKey: BRUFUSCPTGDWCD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.62, ALogP 4.08, HBA 5, HBD 1, PSA 59.27, QED 0.78
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: VJOZJBFMGBVMBJ-WYYVUSADSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 468.98, ALogP 4.49, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(C[C@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: DRDSZZCLAHXSAE-MQFKZAGTSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1OC[C@H]1c3ccc(O)cc3O[C@@H]21
InChIKey: QKYUTKLCEVEMIE-JXFKEZNVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.81
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1OC[C@H]1c3ccc4c(c3O[C@@H]21)OC(C)(C)C=C4
InChIKey: YODBFZQPDZJGJG-CVDCTZTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 390.48, ALogP 5.69, HBA 4, HBD 1, PSA 47.92, QED 0.67
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NC(=O)c4ccc(F)cc4F)o3)cc(F)cc12
InChIKey: XEEOUXAQHVRQGD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 531.32, ALogP 7.02, HBA 5, HBD 1, PSA 72.95, QED 0.26
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NC(=O)c4ccco4)o3)cc(F)cc12
InChIKey: CMUKPDCQCDLYCI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 485.3, ALogP 6.34, HBA 6, HBD 1, PSA 86.09, QED 0.31
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NC(=O)c4ccc5c(c4)OC(F)(F)O5)o3)cc(F)cc12
InChIKey: DMELYERBZZQHQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 575.33, ALogP 7.07, HBA 7, HBD 1, PSA 91.41, QED 0.24
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NS(C)(=O)=O)o3)cc(F)cc12
InChIKey: YDYGLRMVXNYWOJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 469.33, ALogP 4.87, HBA 6, HBD 1, PSA 90.02, QED 0.45
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1
InChIKey: PMRWXLJZNXSLQU-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.46, ALogP 3.13, HBA 5, HBD 3, PSA 70.98, QED 0.46
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C)c1
InChIKey: NNCCYRAADNQTKP-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 445.49, ALogP 3.44, HBA 5, HBD 3, PSA 70.98, QED 0.44
Compound (SMILES): CCc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCNC)c1
InChIKey: SPSXISCCCWERLI-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 459.52, ALogP 3.69, HBA 5, HBD 3, PSA 70.98, QED 0.4
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCNC)c1
InChIKey: ZQGAVMQZGYDXTI-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.52, ALogP 3.53, HBA 6, HBD 3, PSA 80.21, QED 0.37
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
InChIKey: WQCCGDRKRHLVJM-DNKQKWOHSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 367.33, ALogP 4.25, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: RAOCRURYZCVHMG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.27, ALogP 2.53, HBA 4, HBD 2, PSA 76.24, QED 0.87
Compound (SMILES): CN(C)C(=O)Nc1ccc(-n2nc(C(C)(C)C)oc2=O)c(Cl)c1
InChIKey: DHWRNDJOGMTCPB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.8, ALogP 2.87, HBA 5, HBD 1, PSA 80.37, QED 0.91
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: FULWKFKPUMGENO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C
InChIKey: LBNVANDBNOMBKR-SETSBSEESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 622.16, ALogP 6.23, HBA 5, HBD 2, PSA 62.83, QED 0.2
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CCC[C@H]2N3)C2CC2)c1C
InChIKey: VUZIYEFWZVSMGP-MXBOTTGLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 621.17, ALogP 7.81, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: SXZFQYPWEANJGQ-RBISFHTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 646.99, ALogP 7.22, HBA 4, HBD 2, PSA 53.6, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2COC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: FBKBJZZYPYOSTA-RBISFHTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 647.98, ALogP 7.64, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CCC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: ZWGGBJBZHGMPEX-RNWIMVQKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 646, ALogP 8.8, HBA 3, HBD 1, PSA 41.57, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CS(=O)(=O)C[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: ULNCEZPLMLOWSM-RBISFHTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 696.04, ALogP 7.04, HBA 5, HBD 1, PSA 75.71, QED 0.18
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)c1C
InChIKey: CAKYRTNLEUINCX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 609.16, ALogP 7.52, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3C[S+]([O-])C[C@H]2N3)C2CC2)c1C
InChIKey: JVFPNJUQRIUQCH-VCVPUECRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 655.21, ALogP 6.38, HBA 5, HBD 1, PSA 73.86, QED 0.15
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C3(CC3)CNC2)C2CC2)c1C
InChIKey: MWTQWVAUSOFVSS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 607.14, ALogP 7.28, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: FUPYLBRXZJOVDD-SKCUWOTOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 631.98, ALogP 8.41, HBA 3, HBD 1, PSA 41.57, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CCNC1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: LEPZPTOEMLDSMH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 605.94, ALogP 7.87, HBA 3, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2(CC2)CNC1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: ASDPDWUVPBMSDF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 631.98, ALogP 8.26, HBA 3, HBD 1, PSA 41.57, QED 0.18
Compound (SMILES): CC1(C)CNCC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
InChIKey: NHKGQZOIJVMGNE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 633.99, ALogP 8.51, HBA 3, HBD 1, PSA 41.57, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)CNC1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: KZRLJNKWCZPQKO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 641.92, ALogP 8.12, HBA 3, HBD 1, PSA 41.57, QED 0.14
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3COC[C@H]2N3)C2CC2)c1C
InChIKey: XGUNBNDCDWFBAF-SETSBSEESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 623.14, ALogP 6.65, HBA 5, HBD 1, PSA 60.03, QED 0.19
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CC[C@H]2N3)C2CC2)c1C
InChIKey: VFOWARSAQYEEOG-FYBSXPHGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 607.14, ALogP 7.42, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CCNC2)C2CC2)c1C
InChIKey: WMSGXMSFQWCEOR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.1, ALogP 6.88, HBA 4, HBD 1, PSA 50.8, QED 0.2
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(F)(F)CNC2)C2CC2)c1C
InChIKey: UOSQVTYWLFTRHH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 617.08, ALogP 7.13, HBA 4, HBD 1, PSA 50.8, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(Cl)ncn1
InChIKey: KNHQCAPUHAYVMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 522.92, ALogP 6.79, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): COc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: VEXPKIRCYBYITI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 518.5, ALogP 6.15, HBA 7, HBD 2, PSA 93.96, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN)ncn1
InChIKey: KIMGPUJDZNAMSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 546.56, ALogP 5.51, HBA 8, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN)ncn1
InChIKey: PTWXGAHPCIQUHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 560.58, ALogP 5.9, HBA 8, HBD 4, PSA 122.78, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN)ncn1
InChIKey: GMIVUSAKVGKIOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 574.61, ALogP 6.29, HBA 8, HBD 4, PSA 122.78, QED 0.14
Compound (SMILES): CCN(CC)CCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: REDBMKRPRFVCHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.66, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: UOJUQBSCCIRCHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 602.66, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14