lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: XHOLNRLADUSQLD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.91, ALogP 4.14, HBA 5, HBD 3, PSA 107.41, QED 0.39
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)c1
InChIKey: QIYHYLDEYCTUSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.45, ALogP 3.8, HBA 6, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)cs3)n2)c1
InChIKey: IUVDZGOUQXJDQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: MJIOKZJYJYOUKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by microplate-based direct fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.58, ALogP 5.14, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OC
InChIKey: MPXQJBIEYPHEBG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.49, ALogP 5.37, HBA 8, HBD 2, PSA 89.39, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OC
InChIKey: CBIHKNQEUSGCEN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.68, HBA 8, HBD 1, PSA 78.39, QED 0.36
Compound (SMILES): CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
InChIKey: JMAGQLOPVXHYBU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5.71, HBA 8, HBD 2, PSA 81.19, QED 0.35
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: SAMQZLCXVPNZIG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3cccc(-c4nc5ccccc5s4)c3)n2)n[nH]1
InChIKey: LQZVTJLMRRUWTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3cccc(-c4nc5ccccc5s4)c3)c2cc1OC
InChIKey: GEPKFPGFWUHVLZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by virtual HTS assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
InChIKey: BMGGDZTXJBWQCN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cc(Nc2ncnc3[nH]cnc23)cc(-c2nc3ccccc3s2)c1
InChIKey: SRCAIQMBBDVLGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIKey: RCDIZKAYZBEALO-JLHYYAGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 by fluorimetric assay
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 404.51, ALogP 3.44, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
InChIKey: CKRJSIFFXMHDSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.5, ALogP 5.68, HBA 6, HBD 2, PSA 98.78, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCCC1)NO
InChIKey: XZWCFUZJOAZGAI-SDNWHVSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Competitive inhibition of HDAC6 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.54, ALogP 3.83, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: FBLFUQVNJABTNK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by microplate-based direct fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.58, ALogP 5.26, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-DYVFJYSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FOLVOXAEHBGIDM-NTCAYCPXSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Competitive inhibition of HDAC9 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.56, ALogP 3.93, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: LJVFBQDICZWIMG-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: ZATVFZMUEJNYTF-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: UKINRRRVXPZMRM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.59, ALogP 4.75, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(F)cc1CCCC1CCC(CCN)O1
InChIKey: KFFYQORCJDVDTB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 16990 nM (pChEMBL 4.769999980926514)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: BKWWNLJWEVOUOL-DLBZAZTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 assessed as cAMP hydrolysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
InChIKey: JTGBYRRUQUQVJF-UFADHCMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human recombinant DAT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3556 nM (pChEMBL 5.449999809265137)
Descriptors: MW 621.79, ALogP 6.31, HBA 7, HBD 1, PSA 81.62, QED 0.17
Compound (SMILES): COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)O2)c1
InChIKey: ILYANWOXFYOOPX-TUUXNKATSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human recombinant DAT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 635.82, ALogP 6.7, HBA 7, HBD 1, PSA 81.62, QED 0.15
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: IKLGYJACVCXYIL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.37, ALogP 2.52, HBA 6, HBD 2, PSA 94.03, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LZOHGRMVIRLGGP-ZHWHHXEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 472.59, ALogP 3.15, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: FUIYMYNYUHVDPT-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 4.1, HBA 6, HBD 2, PSA 110.69, QED 0.81
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B using [3H]cAMP as substrate incubated for 5 mins followed by substrate addition and measured after 10 mins by scintillation proximity assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): O=C(O)C(O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]
InChIKey: FJPYVLNWWICYDW-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KOXWKZKLXNZQAO-ZLPBPMGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 459.59, ALogP 4.18, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: ZXGGCBQORXDVTE-UMCMBGNQSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of mouse TRPM7 transfected in HEK293T cells assessed as inhibition of channel current in absence of intracellular Mg2+ by whole cell patch clamp analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.41, ALogP 3.04, HBA 11, HBD 4, PSA 164.36, QED 0.25
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1
InChIKey: LBDOOMDUIFCAPU-LOTZCKLESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 665.83, ALogP 8.71, HBA 7, HBD 0, PSA 65.41, QED 0.08
Compound (SMILES): Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: TVKGTSHBQZEFEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK assessed as reduction in LTC4 secretion by cell based assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 312.3, ALogP 3.51, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1
InChIKey: USWLOKMMUTWFMD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 392.49, ALogP 6, HBA 5, HBD 0, PSA 51.56, QED 0.38
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1
InChIKey: VDMYZVVOWGYDCM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from progesterone receptor by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.48, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: YUIXRLAQGAYMLE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 474.32, ALogP 4.92, HBA 4, HBD 3, PSA 98.18, QED 0.36
Compound (SMILES): CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12
InChIKey: RKZJWUOBFCJJTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed as inhibition of NF-kappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 360.48, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12
InChIKey: ICFLHQGITDWVMH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed as inhibition of NF-kappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 361.47, ALogP 4.34, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-NFOQDIRWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of radioligand from androgen receptor by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LPKOEWTZGVUEJF-BQYQJAHWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.5, ALogP 3.3, HBA 9, HBD 4, PSA 153.1, QED 0.25
Compound (SMILES): COc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-NHCUHLMSSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: NOERNAQPKCFUKL-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 470.46, ALogP 3.74, HBA 5, HBD 4, PSA 131.11, QED 0.33
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: KVYQKSXTMZHEPB-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP binding after 30 mins by scintillation counting
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.47, ALogP 4.61, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: XHOLNRLADUSQLD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue plasminogen activator
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.91, ALogP 4.14, HBA 5, HBD 3, PSA 107.41, QED 0.39
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: MJIOKZJYJYOUKX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by microplate-based direct fluorometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.58, ALogP 5.14, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OC
InChIKey: MPXQJBIEYPHEBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.49, ALogP 5.37, HBA 8, HBD 2, PSA 89.39, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OC
InChIKey: CBIHKNQEUSGCEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.52, ALogP 5.68, HBA 8, HBD 1, PSA 78.39, QED 0.36
Compound (SMILES): CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
InChIKey: JMAGQLOPVXHYBU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5.71, HBA 8, HBD 2, PSA 81.19, QED 0.35
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: SAMQZLCXVPNZIG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3cccc(-c4nc5ccccc5s4)c3)n2)n[nH]1
InChIKey: LQZVTJLMRRUWTJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3cccc(-c4nc5ccccc5s4)c3)c2cc1OC
InChIKey: GEPKFPGFWUHVLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
InChIKey: BMGGDZTXJBWQCN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cc(Nc2ncnc3[nH]cnc23)cc(-c2nc3ccccc3s2)c1
InChIKey: SRCAIQMBBDVLGX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIKey: RCDIZKAYZBEALO-JLHYYAGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 by fluorimetric assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 404.51, ALogP 3.44, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
InChIKey: CKRJSIFFXMHDSE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.5, ALogP 5.68, HBA 6, HBD 2, PSA 98.78, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCCC1)NO
InChIKey: XZWCFUZJOAZGAI-SDNWHVSQSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Competitive inhibition of HDAC9 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.54, ALogP 3.83, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: FBLFUQVNJABTNK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by microplate-based direct fluorometric assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.58, ALogP 5.26, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-DYVFJYSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG tagged human recombinant 11beta-HSD1 reductase activity expressed in Trichoplusia ni Hi5 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FOLVOXAEHBGIDM-NTCAYCPXSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Competitive inhibition of HDAC10 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.56, ALogP 3.93, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: ZATVFZMUEJNYTF-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: UKINRRRVXPZMRM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 325.59, ALogP 4.75, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(F)cc1CCCC1CCC(CCN)O1
InChIKey: KFFYQORCJDVDTB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 41260 nM (pChEMBL 4.380000114440918)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: BKWWNLJWEVOUOL-DLBZAZTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
InChIKey: JTGBYRRUQUQVJF-UFADHCMUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]serotonin from human recombinant SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 621.79, ALogP 6.31, HBA 7, HBD 1, PSA 81.62, QED 0.17
Compound (SMILES): COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)O2)c1
InChIKey: ILYANWOXFYOOPX-TUUXNKATSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]serotonin from human recombinant SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 635.82, ALogP 6.7, HBA 7, HBD 1, PSA 81.62, QED 0.15
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: IKLGYJACVCXYIL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 342.37, ALogP 2.52, HBA 6, HBD 2, PSA 94.03, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LZOHGRMVIRLGGP-ZHWHHXEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 472.59, ALogP 3.15, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: FUIYMYNYUHVDPT-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1-mediated triglyceride synthesis in human HT-29 cells using [3H]glycerol as substrate after 6 hrs by beta counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.48, ALogP 4.1, HBA 6, HBD 2, PSA 110.69, QED 0.81
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): O=C(O)C(O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]
InChIKey: FJPYVLNWWICYDW-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KOXWKZKLXNZQAO-ZLPBPMGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 459.59, ALogP 4.18, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1
InChIKey: LBDOOMDUIFCAPU-LOTZCKLESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 665.83, ALogP 8.71, HBA 7, HBD 0, PSA 65.41, QED 0.08
Compound (SMILES): Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: TVKGTSHBQZEFEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK assessed as reduction in dust mite-induced histamine release by cell based assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 312.3, ALogP 3.51, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1
InChIKey: USWLOKMMUTWFMD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.49, ALogP 6, HBA 5, HBD 0, PSA 51.56, QED 0.38
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1
InChIKey: VDMYZVVOWGYDCM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radioligand from estrogen receptor alpha by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.48, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12
InChIKey: RKZJWUOBFCJJTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed as inhibition of NF-kappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.48, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12
InChIKey: ICFLHQGITDWVMH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed as inhibition of NF-kappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.47, ALogP 4.34, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LPKOEWTZGVUEJF-BQYQJAHWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 488.5, ALogP 3.3, HBA 9, HBD 4, PSA 153.1, QED 0.25
Compound (SMILES): COc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-NHCUHLMSSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: NOERNAQPKCFUKL-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.46, ALogP 3.74, HBA 5, HBD 4, PSA 131.11, QED 0.33
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: KVYQKSXTMZHEPB-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP binding after 30 mins by scintillation counting
Measurement: EC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 479.47, ALogP 4.61, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: XHOLNRLADUSQLD-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated anticoagulant protein C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.91, ALogP 4.14, HBA 5, HBD 3, PSA 107.41, QED 0.39
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: MJIOKZJYJYOUKX-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human sst1 receptor
Measurement: Kd = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 475.58, ALogP 5.14, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
InChIKey: JMAGQLOPVXHYBU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.53, ALogP 5.71, HBA 8, HBD 2, PSA 81.19, QED 0.35
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: SAMQZLCXVPNZIG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3cccc(-c4nc5ccccc5s4)c3)n2)n[nH]1
InChIKey: LQZVTJLMRRUWTJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3cccc(-c4nc5ccccc5s4)c3)c2cc1OC
InChIKey: GEPKFPGFWUHVLZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
InChIKey: BMGGDZTXJBWQCN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIKey: RCDIZKAYZBEALO-JLHYYAGUSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 by fluorimetric assay
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.51, ALogP 3.44, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCCC1)NO
InChIKey: XZWCFUZJOAZGAI-SDNWHVSQSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Competitive inhibition of HDAC10 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.54, ALogP 3.83, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: FBLFUQVNJABTNK-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human sst1 receptor
Measurement: Kd = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 491.58, ALogP 5.26, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-DYVFJYSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using variable cofactor NADPH concentration by Lineweaver burk plot
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FOLVOXAEHBGIDM-NTCAYCPXSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.56, ALogP 3.93, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: ZATVFZMUEJNYTF-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 HXB2 integrase using 32P-labelled oligonucleotide as substrate after 1 hr by phosphorimager analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: UKINRRRVXPZMRM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 325.59, ALogP 4.75, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(F)cc1CCCC1CCC(CCN)O1
InChIKey: KFFYQORCJDVDTB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
InChIKey: JTGBYRRUQUQVJF-UFADHCMUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]norepinephrine from human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 621.79, ALogP 6.31, HBA 7, HBD 1, PSA 81.62, QED 0.17
Compound (SMILES): COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)O2)c1
InChIKey: ILYANWOXFYOOPX-TUUXNKATSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]norepinephrine from human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 7441 nM (pChEMBL 5.130000114440918)
Descriptors: MW 635.82, ALogP 6.7, HBA 7, HBD 1, PSA 81.62, QED 0.15
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: IKLGYJACVCXYIL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 C-terminal kinase domain expressed in Escherichia coli preincubated for 30 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.37, ALogP 2.52, HBA 6, HBD 2, PSA 94.03, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LZOHGRMVIRLGGP-ZHWHHXEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 472.59, ALogP 3.15, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: FUIYMYNYUHVDPT-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 394.48, ALogP 4.1, HBA 6, HBD 2, PSA 110.69, QED 0.81
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6