lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIKey: QUMAYKINOQNINW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.48, ALogP 4.36, HBA 5, HBD 1, PSA 71.11, QED 0.53
Compound (SMILES): COc1cccc(CN(C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)C2CC2)c1
InChIKey: BZJZYTQQNKTXOA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.5, ALogP 4.5, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
InChIKey: IDOWTHOLJBTAFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.31, ALogP 3.78, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NNAIYOXJNVGUOM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NMSJYYWINFJZKG-LSCFUAHRSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Binding affinity to BMPR1B by multi dose competitive binding assay
Measurement: Kd = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 442.44, ALogP 0.02, HBA 9, HBD 6, PSA 175.55, QED 0.32
Compound (SMILES): Fc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FQRFQQLJZXACCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 318.15, ALogP 4.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(F)cc23)c1
InChIKey: UBPLAEHESGUBAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 253.28, ALogP 3.82, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Fc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: BFMYTGBBJKQNSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.25, ALogP 4.53, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): N#Cc1cccc(Nc2ncnc3ccc(F)cc23)c1
InChIKey: NWRSWZMZACUZPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 264.26, ALogP 3.38, HBA 4, HBD 1, PSA 61.6, QED 0.77
Compound (SMILES): CCc1cccc(Nc2ncnc3ccc(F)cc23)c1
InChIKey: XIPLCRCIGJGSAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGluR5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced response
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.31, ALogP 4.07, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1cccc(Nc2ncnc3ccc(F)cc23)c1
InChIKey: OATDZCFERGBFGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.28, ALogP 3.52, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Fc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: KOLNNYDLOHVWBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.69, ALogP 4.31, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cn1cnc(-c2cccc(NC(=O)Nc3ccccc3)c2)c1-c1cc2c(N)ncnc2s1
InChIKey: XENVUQNDKCYZLP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.52, ALogP 4.99, HBA 7, HBD 3, PSA 110.75, QED 0.36
Compound (SMILES): Cn1cnc(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c2)c1-c1cc2c(N)ncnc2s1
InChIKey: XIRVGXCPGRAYMH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.51, ALogP 6.14, HBA 7, HBD 3, PSA 110.75, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc(-c3ncn(C)c3-c3cc4c(N)ncnc4s3)c2)on1
InChIKey: CTPYFTNPLZWCEW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.5, ALogP 4.28, HBA 9, HBD 3, PSA 136.78, QED 0.37
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1
InChIKey: LRVWWMYFXPCSOS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 308.37, ALogP 2.74, HBA 7, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): COc1ccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIKey: ZWNSUNBUVPBNLO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 474.66, ALogP 6.61, HBA 7, HBD 2, PSA 58.54, QED 0.32
Compound (SMILES): Clc1ccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIKey: LECUTEIZFVHKFD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 479.07, ALogP 7.25, HBA 6, HBD 2, PSA 49.31, QED 0.31
Compound (SMILES): Clc1cccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)c1
InChIKey: VXFZXSPHKOMCCL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 479.07, ALogP 7.25, HBA 6, HBD 2, PSA 49.31, QED 0.31
Compound (SMILES): Clc1ccccc1C1CCSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIKey: MVXGKJYVACCVQU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 479.07, ALogP 7.25, HBA 6, HBD 2, PSA 49.31, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: OHHYMRXMQDCMJO-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 = 19190 nM (pChEMBL 4.71999979019165)
Descriptors: MW 373.88, ALogP 4.35, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)c1
InChIKey: CAGGJQMNJSBPME-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.88, ALogP 4.35, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: JAWSBANLAJSGJJ-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: GUEWKXBGUZVNEZ-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 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: LRXRNLQJXRYLBZ-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.83, ALogP 4.85, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: IDEZYDVMEZINTL-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.35, ALogP 3.45, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): c1ccc(C(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: HIAHXCOPTVPERH-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 432.61, ALogP 6.23, HBA 2, HBD 0, PSA 6.48, QED 0.34
Compound (SMILES): c1ccc(C(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: CLZJJBZJUIWHJT-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.64, ALogP 6.62, HBA 2, HBD 0, PSA 6.48, QED 0.3
Compound (SMILES): c1ccc(C(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: MICPQZJRSOUTGV-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.67, ALogP 7.01, HBA 2, HBD 0, PSA 6.48, QED 0.27
Compound (SMILES): O=C(C[C@H]1C/C=C/CCCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: IOZQUAOEHCYANX-NKEDHYFDSA-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 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 406.91, ALogP 3.14, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=C(C[C@H]1C/C=C/CCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: PIGMXBSUAPIWMM-BGTMTDRBSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 378.86, ALogP 2.36, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): O=C(C[C@H]1C/C=C/CCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: XOSBLLGXOWRWPW-BCMPFUBYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.88, ALogP 2.75, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: PIGMXBSUAPIWMM-YLSAJCSVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 378.86, ALogP 2.36, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1Br
InChIKey: HRNUXHORPBJFKD-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.31, ALogP 3.46, HBA 9, HBD 1, PSA 123.07, QED 0.58
Compound (SMILES): N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F
InChIKey: RBGDSRFSQFCMIQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.4, ALogP 2.84, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): COc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1
InChIKey: UDVBFHPKSIMPAJ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.42, ALogP 2.98, HBA 9, HBD 1, PSA 108.51, QED 0.63
Compound (SMILES): N#Cc1cccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c1
InChIKey: ZIKYOYRPXLQDNN-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.4, ALogP 2.84, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)no3)cc(F)cc12
InChIKey: HRBJXAZHJSCYJS-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 580.47, ALogP 8.05, HBA 5, HBD 1, PSA 77.13, QED 0.22
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)no3)cc(F)cc12
InChIKey: NHVNKXRITFZVNC-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 = 1 nM (pChEMBL 9)
Descriptors: MW 599.3, ALogP 8.21, HBA 5, HBD 1, PSA 77.13, QED 0.21
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)o3)cc(F)cc12
InChIKey: KIXWLNQYVKDCLT-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 600.29, ALogP 7.6, HBA 6, HBD 1, PSA 90.02, QED 0.22
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CCNC(=O)[C@H](C)N)c1
InChIKey: NXOYIDFSZJPVDI-HNNXBMFYSA-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 489.5, ALogP 2.84, HBA 6, HBD 3, PSA 111.27, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=S)[C@H](C)N)c1
InChIKey: HKDKBLKIWFYBEF-AWEZNQCLSA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.54, ALogP 3.59, HBA 6, HBD 3, PSA 94.2, QED 0.42
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)O)c1
InChIKey: YUYIFCALJLYZOT-AWEZNQCLSA-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 476.46, ALogP 2.83, HBA 6, HBD 3, PSA 105.48, QED 0.46
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2n[nH]c([C@H](C)N)n2)c1
InChIKey: DKXCCLFELAQACW-ZDUSSCGKSA-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 485.47, ALogP 3.63, HBA 7, HBD 3, PSA 123.74, QED 0.37
Compound (SMILES): COCCN(Cc1cccc(OC)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIKey: JOLYRRPJAITDGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.51, ALogP 3.98, HBA 6, HBD 1, PSA 80.34, QED 0.46
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: OMVMGDVRMSCTFN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 435.55, ALogP 3.9, HBA 6, HBD 1, PSA 74.35, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: RQQDYLFGRBOAIF-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 489.47, ALogP 6.32, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): CCCCOc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: HCGPTXKJCXPTFR-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.47, ALogP 6.32, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): Fc1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1
InChIKey: PKHOAWYDZFEZPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 291.69, ALogP 4.31, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Fc1cc(Cl)cc(Nc2ncnc3ccc(F)cc23)c1
InChIKey: YYTRKNUDPYXHEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.69, ALogP 4.31, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Fc1ccc2ncnc(Nc3ccc(Cl)cc3F)c2c1
InChIKey: APDXJRQFTOOIBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.69, ALogP 4.31, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SOLCZUBPADGMSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): CCn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1
InChIKey: OHGPGKGZFDVHSY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.4, ALogP 3.22, HBA 7, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3CC3CCCCC3)nc12
InChIKey: FACMGTJQTMTYEF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 390.52, ALogP 4.78, HBA 7, HBD 1, PSA 82.51, QED 0.54
Compound (SMILES): CC(C)Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1
InChIKey: YDDKBUNHUCXGEM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.45, ALogP 3.86, HBA 7, HBD 1, PSA 82.51, QED 0.6
Compound (SMILES): Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3C[C@H]3CCCO3)nc12
InChIKey: XFQVAGHLSGFVLY-CYBMUJFWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.46, ALogP 3.38, HBA 8, HBD 1, PSA 91.74, QED 0.59
Compound (SMILES): Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3Cc3ccccc3N3CCOCC3)nc12
InChIKey: KXWVDPQADJDEQY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 469.57, ALogP 4.08, HBA 9, HBD 1, PSA 94.98, QED 0.41
Compound (SMILES): c1ccc([C@@H]2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIKey: RGZGFOJOCZGGIT-NRFANRHFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.63, ALogP 6.6, HBA 6, HBD 2, PSA 49.31, QED 0.35
Compound (SMILES): c1ccc([C@H]2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIKey: RGZGFOJOCZGGIT-OAQYLSRUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 444.63, ALogP 6.6, HBA 6, HBD 2, PSA 49.31, QED 0.35
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: SOWMPGHFKGHWIR-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 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 533.55, ALogP 5.13, HBA 6, HBD 1, PSA 71.76, QED 0.27
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: HZBVCRHOVMWXFJ-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 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.22, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: VGCOQJLQONFPQX-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.22, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: KNOKPCYNPQUWTM-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.87, ALogP 4.72, HBA 4, HBD 0, PSA 45.67, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: IARQATBJLLWKHZ-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 = 30110 nM (pChEMBL 4.519999980926514)
Descriptors: MW 407.44, ALogP 4.72, HBA 4, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c1
InChIKey: KJEOTBXAEXGDDI-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 407.44, ALogP 4.72, HBA 4, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(Br)o1
InChIKey: AMYLLOJWQBBTOY-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 416.66, ALogP 5.49, HBA 3, HBD 2, PSA 70.92, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: WWHDFHRORGZPSL-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 380.83, ALogP 4.85, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: AJYIVEPAKGLEQL-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 380.83, ALogP 4.85, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: WYODAUFUSJQAMS-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 415.28, ALogP 5.51, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: MROMHUAADBQPPJ-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 415.28, ALogP 5.51, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): c1ccc(C(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: MSMMXPDNAAWHBC-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.69, ALogP 7.4, HBA 2, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): c1ccc(C(CCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: PIRRXQFOIGSAFB-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 488.72, ALogP 7.79, HBA 2, HBD 0, PSA 6.48, QED 0.2
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GNGAFWNGMQIIFB-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 446.59, ALogP 5.75, HBA 2, HBD 0, PSA 23.55, QED 0.38
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: XOSBLLGXOWRWPW-VQRJYJFOSA-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 392.88, ALogP 2.75, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: IOZQUAOEHCYANX-WVMJFEGXSA-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.91, ALogP 3.14, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=C(C[C@H]1C/C=C/CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: DRDSZZCLAHXSAE-VFEBWLMUSA-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 = 8700 nM (pChEMBL 5.059999942779541)
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-CBGJYZSWSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 468.98, ALogP 4.49, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): N#Cc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1
InChIKey: FSJHUUOWDQWGTB-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.4, ALogP 2.84, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): COc1ccc(C#N)cc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F
InChIKey: ICZHFMLNDKXYSL-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.43, ALogP 2.85, HBA 10, HBD 1, PSA 132.3, QED 0.59
Compound (SMILES): COc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c(C#N)c1
InChIKey: BEESLPAFNGNTIJ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.43, ALogP 2.85, HBA 10, HBD 1, PSA 132.3, QED 0.59
Compound (SMILES): N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3nccc(N)n3)CC2)c1F
InChIKey: COMIETSAYRNPPM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 407.41, ALogP 2.7, HBA 9, HBD 1, PSA 123.07, QED 0.68
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIKey: SOONLSMFDWIFKR-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 = 1 nM (pChEMBL 9)
Descriptors: MW 566.39, ALogP 7.18, HBA 5, HBD 1, PSA 77.13, QED 0.24
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIKey: VNSGVHXMZXWABG-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 = 1 nM (pChEMBL 9)
Descriptors: MW 547.56, ALogP 7.02, HBA 5, HBD 1, PSA 77.13, QED 0.24
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NS(=O)(=O)c4ccc(F)c(F)c4)o3)cc(F)cc12
InChIKey: BNWORVIARAMAHR-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 567.38, ALogP 6.57, HBA 6, HBD 1, PSA 90.02, QED 0.25
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2noc([C@H](C)N)n2)c1
InChIKey: VVKWJYOJWNFLGY-ZDUSSCGKSA-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 486.45, ALogP 3.9, HBA 8, HBD 2, PSA 121.09, QED 0.41
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIKey: CYIZQJGLXPBOFM-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.49, ALogP 3.14, HBA 6, HBD 3, PSA 80.21, QED 0.4
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCN)c1
InChIKey: NCAXMLPLIHPMQU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.46, ALogP 2.88, HBA 6, HBD 3, PSA 94.2, QED 0.44
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCN(C)C)c1
InChIKey: FXLWJDRJEOSRRE-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.52, ALogP 3.48, HBA 6, HBD 2, PSA 71.42, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(SCCCOc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: QMWAICZHSKOZJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 551.69, ALogP 6.83, HBA 8, HBD 1, PSA 87.11, QED 0.14
Compound (SMILES): COc1ccc(-c2nc(SCCOc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: AXNJWHYVWXFMPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 537.66, ALogP 6.44, HBA 8, HBD 1, PSA 87.11, QED 0.16
Compound (SMILES): COc1ccc(-c2nc(SCc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: OQTSHZLNLKMCQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 6.56, HBA 7, HBD 1, PSA 77.88, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(Sc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: AWWBIVKEAWOPAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 6.42, HBA 7, HBD 1, PSA 77.88, QED 0.29
Compound (SMILES): CCCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YWIDYLVJAJCXGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.62, ALogP 7.91, HBA 7, HBD 1, PSA 87.11, QED 0.16
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: CTXSAOLIPRDNRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.59, ALogP 7.51, HBA 7, HBD 1, PSA 87.11, QED 0.2
Compound (SMILES): CCC(C)Oc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: OJSBHAFKMHNAMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.62, ALogP 7.9, HBA 7, HBD 1, PSA 87.11, QED 0.18
Compound (SMILES): Cc1cc(OC/C=C(\C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: NWQRCIMQYXJWJG-KGENOOAVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.35, ALogP 6.75, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2cc(Cl)cc(Cl)c2)c1
InChIKey: GCTNYGSNXGCPAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.36, ALogP 5.75, HBA 5, HBD 2, PSA 101.66, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(Sc3cccc(C(C)C(=O)O)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: ZSFPEKCUUMNHFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 477.61, ALogP 6.83, HBA 6, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: FKWZDKIRRVEHMG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 493.73, ALogP 9.52, HBA 3, HBD 1, PSA 51.46, QED 0.16
Compound (SMILES): Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cncnc1
InChIKey: ZUBZEOWJXKKPSY-GHTZIAJQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.53, ALogP 4.05, HBA 7, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): Cc1ccoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: OWNUCKLLDLFPLN-PGRDOPGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.54, ALogP 5.16, HBA 6, HBD 0, PSA 47.09, QED 0.36
Compound (SMILES): Cc1ccc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1
InChIKey: CCJLDYTVWAENSM-NZQKXSOJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.57, ALogP 4.96, HBA 6, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)s1
InChIKey: ODIJMXCJWMOZFJ-PGRDOPGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.62, ALogP 5.33, HBA 7, HBD 0, PSA 46.84, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3F)C2)n1C
InChIKey: MDHNTQJUKKBCMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.97, ALogP 4.33, HBA 7, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: PMBPROKPTKOWSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 5.85, HBA 7, HBD 1, PSA 87.11, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: MFHVRCZFXZJHFV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 6.56, HBA 7, HBD 1, PSA 77.88, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC)cc2)cc1
InChIKey: OUCCEBJQIKGFIL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.5, ALogP 5.38, HBA 7, HBD 1, PSA 100.25, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC)cc2)cc1
InChIKey: QKZMYSSJOLTSHS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 6.09, HBA 7, HBD 1, PSA 91.02, QED 0.27
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OCC(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: VJEHEVNITAGOPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.62, ALogP 7.76, HBA 7, HBD 1, PSA 87.11, QED 0.18
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC4CCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: BONJIRURBUJMTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.63, ALogP 8.05, HBA 7, HBD 1, PSA 87.11, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: ACQYFJQQVQUSCP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 557.52, ALogP 7.05, HBA 7, HBD 1, PSA 100.25, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC4CCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: AKKSTCSPKUCDST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 583.56, ALogP 7.58, HBA 7, HBD 1, PSA 100.25, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc4c(c3)OCO4)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: NUPBVVBPKZEWOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.52, ALogP 6.46, HBA 8, HBD 1, PSA 96.34, QED 0.25