lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: CVHHHTQDCPXBGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(OC)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: MOSPFLQQFAUCCI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 28 to 104 nM
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.48, ALogP 3.27, HBA 7, HBD 1, PSA 86.32, QED 0.45
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)N1CCCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NOFCQOQRVXQPFU-SGIIKHNDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.5, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cn1
InChIKey: WBGHILJNPORNCB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.71, ALogP 4.53, HBA 5, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)cn1
InChIKey: WANXSMAQHBOXBV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.15, ALogP 4.17, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1
InChIKey: GVSHHAFALNJOOR-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Effective concentration against murine PPARalpha in transactivation assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 310.27, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): C[N+]1(C)[C@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1.[I-]
InChIKey: QCKUBSRAOIGPSY-LBYBYUCNSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.48, ALogP 5.41, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(c2ccccc2)=C3)n(Cc2ccccc2)c1=O
InChIKey: ULFOXVWHSODZOV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 3.37, HBA 6, HBD 0, PSA 61.82, QED 0.52
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(c1)-c1nc(O)c3ccccc3c1C2
InChIKey: GEWVMOXUEAAXPD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.43, ALogP 2.78, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-LLVKDONJSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): CON(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CEGQBPRPWLXVPH-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 417.46, ALogP 2.49, HBA 4, HBD 1, PSA 75.87, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: PDJHJNIKXHBBMQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV in presence of 50% human serum
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JJJBVNGHJNHOOJ-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](Cn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YDIRSUGWDVKQQV-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.44, ALogP 2.16, HBA 6, HBD 1, PSA 89.93, QED 0.67
Compound (SMILES): CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: JYJTVFIEFKZWCJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 360.38, ALogP 2.31, HBA 5, HBD 2, PSA 82.77, QED 0.86
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CEPQCJFDTGQKDN-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 455.47, ALogP 1.45, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): C[N+]1(C)[C@H](/C=C/c2ccccc2)CCC[C@H]1/C=C/c1ccccc1.[I-]
InChIKey: QCKUBSRAOIGPSY-NFVLQVRBSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 318.48, ALogP 5.41, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIKey: AIJDWAIGSZBDMN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.41, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: WGFKSBGMAMLXIJ-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.51, ALogP 2.52, HBA 4, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: ZXHAIOXNVXLXCV-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.48, ALogP 2.51, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIKey: QVAYMFRKRLYYBB-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 1.85, HBA 4, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): CCN(CC)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VNMZRJBJBCJYAO-SGIIKHNDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 429.51, ALogP 3.34, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: COJVQCUDQVAVQA-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 387.43, ALogP 2.22, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): FC(F)(F)c1cccc(-c2noc(-c3sccc3Cl)n2)c1
InChIKey: DLDDJYOIHGXTOV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)cc1Cl
InChIKey: QVTGACQBGLBVLV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.61, ALogP 5.43, HBA 4, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(C)nc21
InChIKey: VVGYTKPWIXNEOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.51, ALogP 4.16, HBA 6, HBD 1, PSA 95.86, QED 0.61
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1
InChIKey: SGOMNGUCMIYNTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.97, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2ccccn2)CC1
InChIKey: QOFWCJWEWVROMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 0.94, HBA 6, HBD 0, PSA 65.98, QED 0.57
Compound (SMILES): O=C(C(=O)c1ccccc1)c1ccccc1
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 210.23, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(c1cccs1)C(O)c1cccs1
InChIKey: OGWZIOZTPNLTCR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 224.31, ALogP 2.73, HBA 4, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(CC)=C3)n(Cc2ccccc2)c1=O
InChIKey: VRCZHWKFFVQSEO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.63, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Competitive inhibition of human liver microsomes CYP1A1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate measured every 5 mins for 30 mins in presence of NADPH by fluorescence assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): FC(F)(F)Oc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: VQJZUMHDYQXTTI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.72, ALogP 5.02, HBA 5, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): COc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: XHKKPCUXEOJBSX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.75, ALogP 4.13, HBA 5, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3occc3Br)n2)nc1
InChIKey: SYMWZIQCLDZKKV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.09, ALogP 4.17, HBA 5, HBD 0, PSA 64.95, QED 0.69
Compound (SMILES): CN(C)NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: GZUKLFKXERSHHE-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 416.47, ALogP 2.07, HBA 4, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): CN[C@@H](CCCCCCc1ccccc1)CCc1ccccc1
InChIKey: SJILKILFLSZWID-QFIPXVFZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.5, ALogP 5.4, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CN[C@H](CCCCCCc1ccccc1)CCc1ccccc1
InChIKey: SJILKILFLSZWID-JOCHJYFZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.5, ALogP 5.4, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Br)n2)cc1
InChIKey: XJAWNFCAHCKUCE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.55, ALogP 4.41, HBA 4, HBD 0, PSA 52.06, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: KKKFCCNALQNDDX-APTPAJQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Cl)n2)nc1
InChIKey: HBEGOHSMVWAPMK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase activation activity of compound in cell line H-1299 nonsmall-cell lung cancer cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.09, ALogP 3.7, HBA 5, HBD 0, PSA 64.95, QED 0.72
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-ZPCMSWJYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: Antagonistic activity against VP-16 transcriptional activation domain protein
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Br)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: CFZKPYJJGYQRFD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 661.52, ALogP 6.87, HBA 6, HBD 2, PSA 105.17, QED 0.17
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: USLSTEHVCOVPEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of [3H]dexamethasone binding to rat glucocorticoid receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 617.07, ALogP 6.76, HBA 6, HBD 2, PSA 105.17, QED 0.18
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: IRPATEQVAVNNBW-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 408.48, ALogP 2.29, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SIQYLVZSQPVCJP-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 1.4, HBA 7, HBD 1, PSA 110.24, QED 0.61
Compound (SMILES): O=C(O)C1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QBESIOYKBFOJER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 446.81, ALogP 4.52, HBA 5, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: TZTPJJNNACUQQR-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): O=S(=O)(F)Cc1ccccc1
InChIKey: YBYRMVIVWMBXKQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase after 30 mins by ELISA
Measurement: IC50 = 95219.3 nM (pChEMBL 4.019999980926514)
Descriptors: MW 174.2, ALogP 1.49, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-SFZWVAMRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)nc1
InChIKey: UQRQBELNAZQFGA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.71, ALogP 4.53, HBA 5, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)nc1
InChIKey: QLWZGYISUDNRSA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.15, ALogP 4.17, HBA 5, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1
InChIKey: AJAOWKDQDBTLKO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human mineralocorticoid receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 546.65, ALogP 5.83, HBA 6, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KQONSXLQFOLHMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 401.89, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QWPAMXBSCSNHEB-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.89, ALogP 5.85, HBA 4, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: CJMVTSLLWMPEKQ-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Effective concentration against murine PPARalpha in transactivation assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 270.33, ALogP 3.32, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: UEXAJGWZPXRZGA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.45, ALogP 3.26, HBA 6, HBD 1, PSA 77.09, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3occc3Br)n2)cc1
InChIKey: IXUISRAWKIXPDK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.1, ALogP 4.78, HBA 4, HBD 0, PSA 52.06, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: CPBLTMSKPQDJPW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Effective concentration against murine PPARalpha in transactivation assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 276.72, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): C(=C/[C@@H]1CCC[C@H](/C=C/c2ccccc2)N1)\c1ccccc1
InChIKey: KKRDSQWCVVJEHB-FCXQQMARSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 289.42, ALogP 4.92, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCN1C(=O)C(Nc2ccc(OC)cc2)=C(c2ccccc2)C1=O
InChIKey: XAQNYALTFTXDFC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.36, ALogP 2.91, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccs2)cc1
InChIKey: YKJSCTKQOKFGSG-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Effective concentration against murine PPARalpha in transactivation assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 324.4, ALogP 4.49, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: CYZKKPBNGQLLEC-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.43, ALogP 2.17, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CC(C)NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OCRNJNHHOBFRIH-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 415.48, ALogP 3, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)Nn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: CRUWVSJLOWGZOD-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.44, ALogP 1.23, HBA 7, HBD 2, PSA 119.03, QED 0.59
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human recombinant S1P4 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: HIZQEHRFXNVJAN-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.45, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC1.O=C(O)C(F)(F)F
InChIKey: HWARMQUCCBTYDC-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.44, ALogP 2.22, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NC1CC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: BVSUXJNSTYXHEC-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 413.47, ALogP 2.75, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: CCCSSACIIIICIG-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 417.46, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): CCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: AXHUAVKBBAFMDN-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 415.48, ALogP 2.95, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Br)n2)cc1
InChIKey: NZMOXTZNNPGZDD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.62, ALogP 4.88, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCOc1ccsc1-c1nc(-c2ccc(Cl)cc2)no1
InChIKey: BBFYVQXDVHACLV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 306.77, ALogP 4.52, HBA 5, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: GJOFKXMSOUVAMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.93, ALogP 4.51, HBA 6, HBD 1, PSA 95.86, QED 0.53
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(SC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WHWPVAADIVXXOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.9, ALogP 5.97, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: QZRBEJJCGIGWEC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 297.17, ALogP 4.77, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): Clc1ccsc1-c1nc(-c2ccccc2)no1
InChIKey: GNUXDBHWTKBUHE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 262.72, ALogP 4.12, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3occc3Cl)n2)cc1
InChIKey: DESITDPOPSFMMW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.65, ALogP 4.67, HBA 4, HBD 0, PSA 52.06, QED 0.69
Compound (SMILES): Clc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: POWVNIDZGWSXOM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 262.72, ALogP 4.12, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: ZBIZYSIIJRBDSE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): C[N+]1(C)[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1.[I-]
InChIKey: KXFKNDDGDPGMGK-ZJXXCOCUSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 322.52, ALogP 5.25, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(C)C2=O)cc1
InChIKey: SRRMALAKIVOBLG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 308.34, ALogP 2.52, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCN1C(=O)C(Nc2ccccc2)=C(c2ccccc2)C1=O
InChIKey: UWSUYWGSXYIDQX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 292.34, ALogP 2.9, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(C)=C3)n(Cc2ccccc2)c1=O
InChIKey: HMQNPUFPJRTPMX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.39, ALogP 2.23, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Br)n2)nc1
InChIKey: HNLXMMPRJSANGA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.54, ALogP 3.81, HBA 5, HBD 0, PSA 64.95, QED 0.72
Compound (SMILES): CCNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CHTKDMNAVPLLMT-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 2.61, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCS(=O)(=O)C1.O=C(O)C(F)(F)F
InChIKey: NWQOHMPKBUBTDP-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.51, ALogP 1.21, HBA 5, HBD 1, PSA 100.78, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JVITVXNLPKMREE-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.27, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)N1CCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DDMKIFMTXQQFKA-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 413.47, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): C[N+]1(C)[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1.[I-]
InChIKey: KXFKNDDGDPGMGK-SJEIDVEUSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 322.52, ALogP 5.25, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FNRSTHWPSNXENQ-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): COCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: XMBSMMCPKFDGEO-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 232.28, ALogP -1.06, HBA 4, HBD 5, PSA 120.46, QED 0.21
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: SEVGDNHYESBDRZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 600.62, ALogP 6.25, HBA 6, HBD 2, PSA 105.17, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIKey: QCWCXCPPQKWURU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.5, ALogP 1.95, HBA 6, HBD 0, PSA 62.32, QED 0.39
Compound (SMILES): CCCn1c(=O)c2c(nc3n2C(C)C(C)=C3)n(Cc2ccccc2)c1=O
InChIKey: VDRIWCZLIFRTAN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.8, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): Cc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: SIBOWTMZKPNQFH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.75, ALogP 4.43, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: RKHRGMPUXGCCLC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 305.79, ALogP 4.18, HBA 5, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(-c2noc(-c3sccc3Cl)n2)ccc1Cl
InChIKey: REXPEWGPDOIUKI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.16, ALogP 5.79, HBA 4, HBD 0, PSA 38.92, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1-c1noc(-c2sccc2Cl)n1
InChIKey: ULHQRBIAFHAWLV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.19, ALogP 5.08, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): O=C1C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XNAXKONPRDDOBL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor)
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.85, ALogP 4.73, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: FHIQLPQRFYGADP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: IUZYEVSRBUMFHK-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.86, ALogP 5.46, HBA 4, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): O=C(C(=O)c1cccs1)c1cccs1
InChIKey: UNWKVSDABPCZMK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 222.29, ALogP 2.88, HBA 4, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): O=C(C(=O)c1ccsc1)c1ccsc1
InChIKey: JMJXLGSQHPIURJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 222.29, ALogP 2.88, HBA 4, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CN(C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIKey: WDQDHROPTFGYNF-VOMDNODZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 263.38, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KPHPMMKWXLUBTK-UVJOBNTFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.4, ALogP 1.96, HBA 3, HBD 2, PSA 89.42, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: JJLBWQQUCJCGRT-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.47, ALogP 2.61, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: ZWLKASODKFWQMN-KNTRCKAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.61, ALogP 6.66, HBA 4, HBD 0, PSA 55.84, QED 0.27
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Cl)n2)cc1
InChIKey: ZNEKVNVVSZSFNI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.1, ALogP 4.3, HBA 4, HBD 0, PSA 52.06, QED 0.7
Compound (SMILES): Clc1ccc(-c2noc(-c3ccco3)n2)cc1
InChIKey: YLBDHTKCJWDDOE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 246.65, ALogP 3.65, HBA 4, HBD 0, PSA 52.06, QED 0.69
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: PCOWWMQRUYKPLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.66, ALogP 4.31, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1
InChIKey: LANYSJQMFCSMRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.66, ALogP 4.16, HBA 4, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: CSOUXLJIXTUXNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration (1.5 mM) against human CYP450 2C9 dissolved in acetonitrile/methanol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.85, HBA 6, HBD 1, PSA 95.86, QED 0.63
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-VXKWHMMOSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1N1CCN(C)CC1
InChIKey: DYEVORTZJPUZJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.37, ALogP 4.01, HBA 6, HBD 2, PSA 73.39, QED 0.55
Compound (SMILES): O=C(O)Cc1cccc(O)c1
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMK2alpha in rat cerebrocortical membranes
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3cc(C(F)(F)F)ccc3Cl)ccc2O1
InChIKey: SMCRKNZAMTWIDL-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 458.86, ALogP 5.62, HBA 4, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: WMRSRBAGXHRVKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 415.92, ALogP 2.59, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): O=C(C(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIKey: LKRFGEDFCXTMMZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.08, ALogP 4.4, HBA 4, HBD 0, PSA 34.14, QED 0.58