lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2c(nc3n2C(C)C(C)=C3)n(Cc2ccccc2)c1=O
InChIKey: VDRIWCZLIFRTAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.8, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccccc3Cl)ccc1-2
InChIKey: QKFQTELHHSQDPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.8, ALogP 4.62, HBA 3, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1
InChIKey: MUQPUOBOTRIGBN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 324.69, ALogP 5.08, HBA 3, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CCCCCCCCn1cc2c(N)ncnc2n1
InChIKey: MPAKAILKZIXZGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 247.35, ALogP 2.77, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): CCCCCCCCCn1cc2c(N)ncnc2n1
InChIKey: JSEZJCXBVBSVHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 261.37, ALogP 3.16, HBA 5, HBD 1, PSA 69.62, QED 0.74
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 3660 nM (pChEMBL 5.440000057220459)
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 T47D breast 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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 311.19, ALogP 5.08, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CC(SCCc1coc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIKey: SDGUUEATIIAOTG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.54, ALogP 6.14, HBA 4, HBD 1, PSA 59.67, QED 0.34
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: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 1154 nM (pChEMBL 5.940000057220459)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 6540 nM (pChEMBL 5.179999828338623)
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: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)OCC(O)CO
InChIKey: RNRHZGNDJIHLCX-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 ~ 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)C(C)C)c1
InChIKey: PXJPGZWPSSIJHH-DTQAZKPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 427.54, ALogP 6.04, HBA 3, HBD 0, PSA 46.61, QED 0.34
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.4, ALogP 1.96, HBA 3, HBD 2, PSA 89.42, QED 0.84
Compound (SMILES): C=C1C[C@@H]([C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H](C(=O)N[C@@H](C)C(=O)O)C1
InChIKey: KLXFKINZDOQFLH-ZJVUHNRSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.81, ALogP 1.84, HBA 7, HBD 6, PSA 173.93, QED 0.14
Compound (SMILES): O=C(O)COc1cccc2c(CSCCC(c3ccccc3)c3ccccc3)coc12
InChIKey: XDDDYAYBGTZPKC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.54, ALogP 6.35, HBA 4, HBD 1, PSA 59.67, QED 0.3
Compound (SMILES): CC(=O)NC(CSC(=O)Nc1ccc(NC(=O)SCC(NC(C)=O)C(=O)O)cc1)C(=O)O
InChIKey: LRBOGZIODJYRGY-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P41921
Assay: Inhibition of yeast glutathione reductase done for 30 minutes in pH 7.4 at 25 degree C with compound (0.2 mM)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.53, ALogP 1.4, HBA 8, HBD 6, PSA 191, QED 0.28
Compound (SMILES): O=C(O)COc1cccc2c(CCSCCC(c3ccccc3)c3ccccc3)coc12
InChIKey: PRUOHOABSYWLOL-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 446.57, ALogP 6.39, HBA 4, HBD 1, PSA 59.67, QED 0.27
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 383.47, ALogP 2.61, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CCOCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: GMNFREWQYNXZAF-UEWHNOOISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 6.353 nM (pChEMBL 8.199999809265137)
Descriptors: MW 434.43, ALogP 2.5, HBA 6, HBD 2, PSA 97.33, QED 0.27
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccc(N)cc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: BJNHISLNENZLDD-PXWGLLCJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.46, ALogP 3.85, HBA 6, HBD 3, PSA 114.12, QED 0.21
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 = 101 nM (pChEMBL 7)
Descriptors: MW 483.61, ALogP 6.66, HBA 4, HBD 0, PSA 55.84, QED 0.27
Compound (SMILES): COc1cc(-c2ccc3c(c2)Cc2sc(N)nc2-3)cc(OC)c1OC.I
InChIKey: CDUYWDPZNWNRHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 354.43, ALogP 3.99, HBA 6, HBD 1, PSA 66.6, QED 0.6
Compound (SMILES): CSCC1CN(Cc2c[nH]c3c(N)ncnc23)CC1O
InChIKey: NTHMDFGHOCNNOE-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): CCSc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: OBPZKZMDIDKGHG-BKRJIHRRSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.51, ALogP 4.72, HBA 3, HBD 2, PSA 40.46, QED 0.77
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 246.65, ALogP 3.65, HBA 4, HBD 0, PSA 52.06, QED 0.69
Compound (SMILES): CCCCCCCCCCCCn1cc2c(N)ncnc2n1
InChIKey: ZTZYAMCEYFYMFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.45, ALogP 4.33, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): CC(SCCc1c(CCCO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIKey: LNTABHGFMNMMDA-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 490.62, ALogP 6.06, HBA 5, HBD 2, PSA 79.9, QED 0.25
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(I)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: KCPWKXLAAQJJBI-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 475.35, ALogP 3.3, HBA 4, HBD 1, PSA 86.46, QED 0.67
Compound (SMILES): CCCCCCC(C(C)O)N1N=CC2C(N)=NC=NC21
InChIKey: TXVSIVULIGEQQT-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 279.39, ALogP 1.35, HBA 6, HBD 2, PSA 86.57, QED 0.69
Compound (SMILES): NC1=NC=NC2C1C=NN2CCO
InChIKey: IPPZBRZCNDNUHX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
Measurement: Ki = 4619 nM (pChEMBL 5.329999923706055)
Descriptors: MW 181.2, ALogP -1.38, HBA 6, HBD 2, PSA 86.57, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(/C=C/c3ccccn3)cc2)cc1
InChIKey: FMCJKBDHGIEHMU-NTEUORMPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 415.5, ALogP 5.81, HBA 5, HBD 1, PSA 77.58, QED 0.4
Compound (SMILES): O=C(O)C1COc2cc3nc(-c4cccs4)c(-c4cccs4)nc3cc2O1
InChIKey: GPBNOEVRRDJTGH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.45, ALogP 4.31, HBA 7, HBD 1, PSA 81.54, QED 0.56
Compound (SMILES): O=C(O)Cc1csc(-c2nc3cc4ccccc4cc3nc2-c2cc(CC(=O)O)cs2)c1
InChIKey: CLRJDJZNLICLJW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.54, ALogP 5.49, HBA 6, HBD 2, PSA 100.38, QED 0.32
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)NO
InChIKey: LXKHXLQQHKRMFP-SMAGUSHISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 477.45, ALogP 2.38, HBA 7, HBD 2, PSA 117.64, QED 0.34
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(Cl)cccc3Cl)cc2)C(=O)C(C)C)c1
InChIKey: HZJOFOWVHDAKEM-YXLFCKQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 508.45, ALogP 7.54, HBA 3, HBD 0, PSA 46.61, QED 0.18
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: NKCOTMOZTWONHW-PYWSDYSGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 615.61, ALogP 9.19, HBA 3, HBD 0, PSA 46.61, QED 0.11
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 = 32 nM (pChEMBL 7.5)
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 = 0.12 nM (pChEMBL 9.920000076293945)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.48, ALogP 3.85, HBA 6, HBD 1, PSA 95.86, QED 0.63
Compound (SMILES): CC[C@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: NYVCWCQOBZBISN-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.37, ALogP 4.01, HBA 6, HBD 2, PSA 73.39, QED 0.55
Compound (SMILES): COc1ccc(-c2c(-n3ccnc3)oc3cc(OC)ccc3c2=O)cc1
InChIKey: DKRQMJKDYAXPTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase by deutirium oxide release
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.36, ALogP 3.66, HBA 6, HBD 0, PSA 66.49, QED 0.56
Compound (SMILES): O=c1c(-c2ccccc2)c(-n2ccnc2)oc2cc(OCc3ccccc3)ccc12
InChIKey: RXWNXKWUPXPOAM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase by deutirium oxide release
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 394.43, ALogP 5.22, HBA 5, HBD 0, PSA 57.26, QED 0.41
Compound (SMILES): O=C(O)Cc1cccc(O)c1
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Displacement of [3H]NCS-382 (16 nM) from GHB receptor of rat cerebrocortical membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CN1CCCC1c1ccc(CCCc2ccccc2)nc1
InChIKey: LFHBFKJSAJMNAX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.41, ALogP 4.02, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): O=C(O)c1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(C(=O)O)s2)s1
InChIKey: AGLPPKMGJNQLMZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 5.64, HBA 6, HBD 2, PSA 100.38, QED 0.36
Compound (SMILES): CCN(C)CCc1ccc(CCc2ccccc2)nc1
InChIKey: XWOFQJCRPGZMNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.4, ALogP 3.36, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CN1CCCC1c1ccc(C(=O)O)nc1
InChIKey: ZLAXYPFUZRJJEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 206.24, ALogP 1.55, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CCSC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21
InChIKey: LXQJMGMGYPBIBZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.36, ALogP 3.92, HBA 4, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2cc(O)ccc21
InChIKey: OQCZSUMEBSHKBI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.34, ALogP 4.25, HBA 3, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): COC(=O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)OC)s2)s1
InChIKey: OEPMPIDWJBJGGC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.64, ALogP 6.45, HBA 8, HBD 0, PSA 78.38, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc3c(N)ncnc3nc2-c2cc3ccccc3o2)cc1
InChIKey: BTSWCBHWUYKIKO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.4, ALogP 5, HBA 5, HBD 1, PSA 77.83, QED 0.48
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.08, ALogP 4.4, HBA 4, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(c1ccco1)C(O)c1ccco1
InChIKey: MIJRFWVFNKQQDK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.17, ALogP 1.79, HBA 4, HBD 1, PSA 63.58, QED 0.75
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3scnc3C)cc2)C(=O)C(C)C)c1
InChIKey: ONIQZHKBEGYTPS-QUMQEAAQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.6, ALogP 6, HBA 5, HBD 0, PSA 59.5, QED 0.31
Compound (SMILES): Cc1cc(CO)[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: YWHFAJDYIVWMNN-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 254.29, ALogP 2.31, HBA 2, HBD 3, PSA 65.12, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: DTKHPEUFGZLWTF-OYKWTTPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity against mu opioid receptor of guinea pig ileum
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 819.92, ALogP 1.63, HBA 11, HBD 9, PSA 302.73, QED 0.02
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: UCDZIPQDLFQWSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.47, ALogP 3.99, HBA 6, HBD 1, PSA 95.86, QED 0.57
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(F)(F)F)cc3Cl)ccc2O1
InChIKey: UBQQRAJQIMDDRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 444.83, ALogP 5.38, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZMIXZCOYFOZFGM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 384.49, ALogP 4.07, HBA 6, HBD 1, PSA 71.17, QED 0.57
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(Br)c2c(O)cc(O)cc21
InChIKey: ARAVJEDSAIPJMV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 333.14, ALogP 3.26, HBA 4, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): CSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)cc(O)c21
InChIKey: UQDOACBQOXYBML-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 300.33, ALogP 3.23, HBA 5, HBD 3, PSA 77.76, QED 0.79
Compound (SMILES): COc1cc2nc(-c3cccs3)c(-c3cccs3)nc2cc1OC
InChIKey: QECWNBHGOWRVDA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 354.46, ALogP 5.1, HBA 6, HBD 0, PSA 44.24, QED 0.51
Compound (SMILES): Oc1cc2nc(-c3cccs3)c(-c3cccs3)nc2cc1O
InChIKey: DKWQFKCOHCSXOM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 326.4, ALogP 4.5, HBA 6, HBD 2, PSA 66.24, QED 0.53
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: YBMIUFPRKJPNPB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescent ligand from binding domain of progesterone receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.72, ALogP 4.69, HBA 3, HBD 0, PSA 49.74, QED 0.75
Compound (SMILES): CCC(NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: RKTRYZSINZZDIZ-KSCSMHSMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.42, ALogP 1.49, HBA 4, HBD 2, PSA 99.22, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)c(Cl)c2)=N1
InChIKey: HFHJIPYIQJZIKQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescent ligand from binding domain of progesterone receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 465.79, ALogP 5.84, HBA 3, HBD 0, PSA 49.74, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: ACPARYNPKYAYQD-BDYUSTAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 534.7, ALogP 4.3, HBA 6, HBD 2, PSA 87.05, QED 0.32
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(F)cc3)cc2)C(=O)NC(C)C)c1
InChIKey: YCESZOFXKWTFGR-SOUYSHIPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 472.56, ALogP 6.31, HBA 3, HBD 1, PSA 58.64, QED 0.24
Compound (SMILES): c1ccc2c(CC[C@H]3CCC[C@@H](CCc4cccc5ccccc45)N3)cccc2c1
InChIKey: GIBBNBIFDMULGI-MKPDMIMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.57, ALogP 7.07, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: RDIASWMVCMXULV-YFHOEESVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.51, HBA 2, HBD 3, PSA 82.19, QED 0.73
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-XZATXCMXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 5.047 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3Br)cc2C(=O)N(C)c2cccnc21
InChIKey: MDBXLJUIYJLGLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.35, ALogP 4.31, HBA 6, HBD 1, PSA 95.86, QED 0.54
Compound (SMILES): CC(C)[C@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WGTAXHBXOPSDFG-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.48
Compound (SMILES): COc1ccc(P(=O)(OCC2CCCCC2)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KMYAHTGTYRRWEK-IYOGPWPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.5, ALogP 4.04, HBA 5, HBD 2, PSA 88.1, QED 0.37
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: QSFJZGINKPYVRC-IYOGPWPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 452.45, ALogP 4.27, HBA 5, HBD 2, PSA 88.1, QED 0.32
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(Sc3nccn3C)oc2c1
InChIKey: SENIJJQBAVAVIC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase by deutirium oxide release
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.43, ALogP 4.35, HBA 6, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(Sc3nnc[nH]3)oc2c1
InChIKey: DUEZKGURISZNGF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase by deutirium oxide release
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.39, ALogP 3.74, HBA 6, HBD 1, PSA 81.01, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccc(Br)cc2)cc1
InChIKey: VVVITPNTXIXVKW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.31, ALogP 4.77, HBA 5, HBD 1, PSA 67.93, QED 0.52
Compound (SMILES): COc1cccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)c1
InChIKey: OWINKNRJAIVLGD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 4.02, HBA 6, HBD 1, PSA 77.16, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: HJMXMWNMTNQTDK-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 374.44, ALogP 0.59, HBA 6, HBD 2, PSA 117.68, QED 0.69
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: JWHACHFNEQIFPH-FQEVSTJZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 507.46, ALogP 3.44, HBA 5, HBD 2, PSA 73.91, QED 0.46
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)[C@H](CCCN)NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: PMIHBFXPSXCKFB-NVQXNPDNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 564.56, ALogP 3.55, HBA 6, HBD 3, PSA 99.93, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: NOSNSMFASMISJD-KRWDZBQOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 1.73, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: BOTQXVZWXJGWAV-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.22, ALogP 4.4, HBA 5, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): CCN1c2ncc(CCOc3ccc4c(C(=O)O)cccc4c3)cc2C(=O)N(C)c2cccnc21
InChIKey: HLOSUWDSRKERIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 468.51, ALogP 4.7, HBA 6, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): O=C(O)C1(C(F)(F)F)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: TZIWMCOVGUSGHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.8, ALogP 5.61, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): CCOP(=O)(c1ccncc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RLVHPDACJUGNSL-ZRTDVJLTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 277.97 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.34, ALogP 1.87, HBA 5, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): Cc1cc(C(=O)NCCO)[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: KKOKGEKHJVARGC-XFXZXTDPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 1.54, HBA 3, HBD 4, PSA 94.22, QED 0.65
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)C(C)C)c1
InChIKey: ZJDUUWFLZFARMN-VTRAWOOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 457.55, ALogP 6.37, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: RPOKXCAAPGZJKX-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 455.47, ALogP 2, HBA 8, HBD 5, PSA 194.66, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: FIJHMGZJAOFINH-BDYUSTAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 552.72, ALogP 3.21, HBA 7, HBD 2, PSA 92.37, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: VVUROZYJZFCFFO-HOFKKMOUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 563.57, ALogP 4.86, HBA 5, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(C(C)(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: QJGWOQASKWIHQO-ZRAKIVDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 412.53, ALogP 2.4, HBA 5, HBD 1, PSA 99.66, QED 0.82
Compound (SMILES): CN(C)c1ccc(C2CN(S(=O)(=O)c3ccc(Cl)cc3)N=C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YYFWMWSMLYGHCD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescent ligand from binding domain of progesterone receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.86, ALogP 5.91, HBA 4, HBD 0, PSA 52.98, QED 0.43
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)NCc1ccccc1
InChIKey: GGFAOTAJDWCMLQ-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 300.36, ALogP 0.53, HBA 4, HBD 2, PSA 99.22, QED 0.83
Compound (SMILES): Cc1cccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC(C)(C)[C@@H]3C(=O)NO)cc2)c1
InChIKey: LQRPHHDGTPYXHT-XLIONFOSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 448.54, ALogP 2.23, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CC(=O)O)s2)s1
InChIKey: JKZIETFCILCHEP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.54, ALogP 5.49, HBA 6, HBD 2, PSA 100.38, QED 0.32
Compound (SMILES): CCN1C(=O)C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C1=O
InChIKey: SFMSQWAOWRDRJX-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 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 326.78, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: UHVVWTZWBOSSCE-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.83, ALogP 5.11, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(C(F)(F)F)c3)cc2)C(=O)C(C)C)c1
InChIKey: CNYWVUNPWVOYRS-VTRAWOOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 507.55, ALogP 7.25, HBA 3, HBD 0, PSA 46.61, QED 0.18
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-HSYKDVHTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 349.14 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(C)cc(C)cc3C)cc2)C(=O)C(C)C)c1
InChIKey: MKBCFLXRTHFEQP-YXLFCKQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 481.64, ALogP 7.16, HBA 3, HBD 0, PSA 46.61, QED 0.19
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C(=O)C(C)C)c1
InChIKey: LTAOFZHFPXZXQE-KAQIVPQOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 575.55, ALogP 8.27, HBA 3, HBD 0, PSA 46.61, QED 0.12
Compound (SMILES): CCC[C@H](Oc1ccc2ccccc2c1)C(=O)O
InChIKey: OMXNKDLNBLDNDT-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 244.29, ALogP 3.47, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2cc1OC
InChIKey: AWSNTTSKWKZQQT-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 = 0.208 nM (pChEMBL 9.680000305175781)
Descriptors: MW 368.2, ALogP 4.84, HBA 5, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: BYJCHKAVUQQEQZ-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 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 377.21, ALogP 4.94, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N[C@H]2CCN(Cc3ccc(OCCCN(C)C)cc3)C2)cc1OC
InChIKey: OTVOCVOBLQFMNX-NRFANRHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 3.04, HBA 6, HBD 1, PSA 63.27, QED 0.54
Compound (SMILES): CCCCCc1cc2c(N)ncnc2nc1-c1ccc(N(C)C)cc1
InChIKey: ILHQNMFCHYGZCS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.46, ALogP 4.07, HBA 5, HBD 1, PSA 67.93, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: OKJCTYIBYIJQGH-BDYUSTAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.68, ALogP 3.55, HBA 5, HBD 2, PSA 73.91, QED 0.42