lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: UQSHHWKIQCOPBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.58, ALogP 2.04, HBA 8, HBD 0, PSA 92.28, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: TWMICGSNKYQXQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 481.59, ALogP 2.65, HBA 7, HBD 0, PSA 79.39, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: LUTVROQGKPPUEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.58, ALogP 2.79, HBA 7, HBD 0, PSA 79.39, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: UDRTUFZNVUDRLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 516.04, ALogP 3.3, HBA 7, HBD 0, PSA 79.39, QED 0.24
Compound (SMILES): COc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl
InChIKey: LAPKZIRYBQAQOH-ITOBZAKTSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.98, ALogP 5.08, HBA 6, HBD 0, PSA 45.51, QED 0.43
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc(Cl)cc3)O2)cc1
InChIKey: WERRNYXYWJLLNX-IKGOIYPNSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 449.4, ALogP 5.73, HBA 5, HBD 0, PSA 36.28, QED 0.41
Compound (SMILES): Cl.Fc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: QXRSKIGSFORRSA-IKGOIYPNSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.95, ALogP 5.21, HBA 5, HBD 0, PSA 36.28, QED 0.46
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: YFMUMSAIXOLQLJ-IKGOIYPNSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 459.96, ALogP 4.98, HBA 7, HBD 0, PSA 79.42, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCC(Cn3c(=O)oc4ccccc43)CC2)cc1
InChIKey: UWUQHVIAGSHCBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 336.44, ALogP 3.82, HBA 4, HBD 0, PSA 38.38, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: VARSBEQERZZGBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 469.58, ALogP 2.38, HBA 7, HBD 0, PSA 79.39, QED 0.45
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: JXBYZKQDZBIQDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.56, ALogP 2.37, HBA 6, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: BSIWBLLWIUFSRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.55, ALogP 2.51, HBA 6, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: WDWXQJUJLWRBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474, ALogP 3.02, HBA 6, HBD 0, PSA 70.16, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: SETUYMXOMAZAIL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 476.53, ALogP 4.86, HBA 6, HBD 2, PSA 105.97, QED 0.36
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIKey: LYWURPUUGRPDKS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.48, ALogP 4.84, HBA 4, HBD 2, PSA 87.51, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JGNAFYMWPWRALJ-QGCOSWPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 471.55, ALogP 3.79, HBA 6, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: SHGIEUUYOPTYHQ-DNIKMYEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 506, ALogP 4.44, HBA 6, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IZBWMXFFQXEPFB-KSZLIROESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.48, ALogP 1.93, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PMPFWBXHTVEXOT-KSZLIROESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 2.07, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): Cl.FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIKey: FHYCWXLGYDNEFP-LZAGWAHOSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.94, ALogP 5.49, HBA 6, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSC3CCCCC3)O2)cc1
InChIKey: CUVJQUWHBWGZAD-IKGOIYPNSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 421.01, ALogP 5.35, HBA 5, HBD 0, PSA 36.28, QED 0.58
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1
InChIKey: MECSGQYFCOTPKC-ZFGDHOEWSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.02, ALogP 6.23, HBA 5, HBD 0, PSA 36.28, QED 0.29
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3cccc(Br)c3)O2)cc1
InChIKey: UAGRGYJBLIWHQY-IKGOIYPNSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 493.85, ALogP 5.84, HBA 5, HBD 0, PSA 36.28, QED 0.37
Compound (SMILES): O=C(O)C(O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: GAVZNCJRMXEVRP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 476.53, ALogP 4.86, HBA 6, HBD 2, PSA 105.97, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3N)cc1)CC2
InChIKey: XOIDZEAOWYMADT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 446.55, ALogP 4.53, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: DQFRDHUEKZZVRV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 386.5, ALogP 4.51, HBA 3, HBD 3, PSA 70.39, QED 0.57
Compound (SMILES): Cc1ccc(/C=C/C(=O)O[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1
InChIKey: NMTMBZUBWPVSPH-SHEAVXILSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 485.58, ALogP 4.1, HBA 6, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WGDLNMCFJZEUHA-ATTGEPADSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.58, ALogP 4.09, HBA 6, HBD 0, PSA 65.07, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZSBVCLMPTVSADA-WDJVXPEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 520.03, ALogP 4.75, HBA 6, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DVGWFQILDUEEGX-UUOKFMHZSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.26, ALogP -2.4, HBA 10, HBD 5, PSA 165.56, QED 0.4
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ISWTXTWJONWIEN-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 296.29, ALogP -1.94, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XBPUFDODTYBKPH-XNIJJKJLSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 372.39, ALogP -0.37, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BDWHZZCGMJGHSE-KSZLIROESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 2.07, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1F)NCC(=O)N1CCC[C@H]1C#N
InChIKey: REONINZMBRBGNG-LESCRADOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cc(F)cc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZTFCMWIQQFMYBA-KSZLIROESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)c(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FHYMUZUWIZNWJI-DAYGRLMNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VWNKXXAPMLZFHW-KSZLIROESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.48, ALogP 2.95, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3Br)O2)cc1
InChIKey: JAAUSDKNFDVMCK-MGBOEYOKSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 493.85, ALogP 5.84, HBA 5, HBD 0, PSA 36.28, QED 0.37
Compound (SMILES): Cl.Cl.Nc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: QGTSMFDRDMMOAN-XZHZQXPNSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 413.91, ALogP 3.94, HBA 6, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): Cl.Oc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: SUICCSIONKTLRB-HLUKFBSCSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.89, ALogP 4.07, HBA 6, HBD 1, PSA 65.74, QED 0.6
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)O2)cc1
InChIKey: BGCWXGCLBKLQJC-XHHOCVOQSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.11, ALogP 6.83, HBA 5, HBD 0, PSA 45.51, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc(N)cc3)cc1)CC2
InChIKey: GGQMUXQOMIDATF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 446.55, ALogP 4.53, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: TUZQURVIVXHNQP-WDGPPKDVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 499.61, ALogP 4.4, HBA 6, HBD 0, PSA 65.07, QED 0.43
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KOXWKZKLXNZQAO-ZLPBPMGLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 459.59, ALogP 4.18, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VBJKVZXRYLCYGQ-XNIJJKJLSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to Grp78 by isothermal titration calorimetric analysis
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.28, ALogP 0.94, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZPAVHMFARWZWPX-NVQRDWNXSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.43, ALogP 0.18, HBA 11, HBD 5, PSA 164.46, QED 0.3
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PYKXLSJPWBEPRX-KSZLIROESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.48, ALogP 2.95, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IYGJDXOZUZRYTE-JQHSSLGASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.48, ALogP 2.83, HBA 5, HBD 2, PSA 94.46, QED 0.63
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZGQKJMNPBMEVCC-KSZLIROESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
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): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1
InChIKey: ZWAWLCPTWISOOC-HLUKFBSCSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 477.79, ALogP 5.12, HBA 5, HBD 0, PSA 45.51, QED 0.45
Compound (SMILES): Cl.Fc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: JDSKMEWTEIZNPI-HLUKFBSCSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.88, ALogP 4.5, HBA 5, HBD 0, PSA 45.51, QED 0.54
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)cc1
InChIKey: LDOHARFIRQGWGP-LTRMXRMOSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 474.99, ALogP 6.03, HBA 5, HBD 0, PSA 45.51, QED 0.3
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: MRTIEDLPTXQBSF-SDGNKGAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 718.89, ALogP 7.86, HBA 9, HBD 1, PSA 103.74, QED 0.05
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: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 556.41, ALogP 3.04, HBA 11, HBD 4, PSA 164.36, QED 0.25
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: HAJMAVJUBNXKDC-DAYGRLMNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.37, ALogP 3.24, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: ABIMHEGUHGJRNG-KSZLIROESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.53, ALogP 1.95, HBA 6, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccnc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: CVMNWTRSQUBGFS-NXOAAHMSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.46, ALogP 1.27, HBA 5, HBD 2, PSA 98.12, QED 0.73
Compound (SMILES): Cc1ncsc1[C@H]1C[C@@H]1NC(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XAGGCSSAKUAKQZ-AJNGGQMLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.52, ALogP 1.64, HBA 6, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: LJVFBQDICZWIMG-OKZBNKHCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
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): COc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl
InChIKey: QMTJXKQKWCFUER-OHIDFYLOSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 428.92, ALogP 4.37, HBA 6, HBD 0, PSA 54.74, QED 0.51
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(I)cc3)O2)cc1
InChIKey: XMDVLOGZGQYVPK-HLUKFBSCSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 524.79, ALogP 4.96, HBA 5, HBD 0, PSA 45.51, QED 0.39
Compound (SMILES): Cl.N#Cc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: UDWBQIHNKUPTLA-OHIDFYLOSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.9, ALogP 4.23, HBA 6, HBD 0, PSA 69.3, QED 0.54
Compound (SMILES): Cl.OC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: PVUKDNBBOBRORP-QNBGGDODSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.79, ALogP 2.27, HBA 5, HBD 1, PSA 56.51, QED 0.89
Compound (SMILES): CSC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: PXJCYQITNKBFPY-MCJVGQIASA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.89, ALogP 3.64, HBA 5, HBD 0, PSA 36.28, QED 0.76
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 665.83, ALogP 8.71, HBA 7, HBD 0, PSA 65.41, QED 0.08
Compound (SMILES): CC(=O)c1c(O)cc(O)cc1O
InChIKey: XLEYFDVVXLMULC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 168.15, ALogP 1.01, HBA 4, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): CC(=O)c1c(O)cccc1O
InChIKey: YPTJKHVBDCRKNF-UHFFFAOYSA-N
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 = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 152.15, ALogP 1.3, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cn4cccnc4n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: ZCJWLLAPYQIIQU-VXQMPNGUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.64, ALogP 4.41, HBA 6, HBD 1, PSA 73.97, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)c(C)c1
InChIKey: HUKBNTCGEZRIAK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.85, ALogP 4.62, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2c(C)cc(O)cc2O)c1
InChIKey: RFVLEYAFCOXWIM-GIJQJNRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 2.24, HBA 5, HBD 3, PSA 91.15, QED 0.58
Compound (SMILES): Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3ccccc3F)s2)cc1
InChIKey: YYJHFDVMNJONQW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.63, ALogP 6.81, HBA 8, HBD 1, PSA 96.53, QED 0.13
Compound (SMILES): C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)COc1ccc(Br)c(C)c1
InChIKey: CEOIXUHOLHIGAV-CVKSISIWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 476.42, ALogP 4.1, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): CCCCNc1ncnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: OWQSKFMEYPTYKI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.84, ALogP 4.02, HBA 5, HBD 1, PSA 55.63, QED 0.53
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-mediated PLCgamma phosphorylation
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.3, ALogP 3.51, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1
InChIKey: CKWFAXHAVMYEEF-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 402.4, ALogP 0.44, HBA 6, HBD 1, PSA 64.6, QED 0.74
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C1
InChIKey: SQYBOLCVZXHFPW-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP -0.49, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1
InChIKey: USWLOKMMUTWFMD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.49, ALogP 6, HBA 5, HBD 0, PSA 51.56, QED 0.38
Compound (SMILES): CC1(C(=O)Nc2ccc([N+](=O)[O-])cc2O)CC2c3ccccc3C1c1ccccc12
InChIKey: RWELAKLWFPYJLK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.43, ALogP 4.93, HBA 4, HBD 2, PSA 92.47, QED 0.37
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QYEYUIJWYCBKBG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.46, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1
InChIKey: VDMYZVVOWGYDCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 360.48, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
InChIKey: KEWCYYFXAJWDRP-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 391.45, ALogP 4.16, HBA 5, HBD 1, PSA 85.13, QED 0.54
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1([N+](=O)[O-])c1ccccc12
InChIKey: JWCDMSLSJHQHNS-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 391.45, ALogP 4.16, HBA 5, HBD 1, PSA 85.13, QED 0.54
Compound (SMILES): CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(C)cc2)cc1C
InChIKey: GOBIJYHLFXPBLN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.57, ALogP 5.66, HBA 5, HBD 1, PSA 79.73, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3cccs3)cc2)cc1
InChIKey: ZNOXQVCFFIUBDB-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 476.49, ALogP 3.8, HBA 6, HBD 4, PSA 131.11, QED 0.33
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1
InChIKey: BWCQGMDWAWERIV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.42, ALogP 2.85, HBA 5, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1
InChIKey: WDBMBYAFMOKUJU-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 436.45, ALogP 3.24, HBA 5, HBD 4, PSA 131.11, QED 0.3
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: YUIXRLAQGAYMLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 474.32, ALogP 4.92, HBA 4, HBD 3, PSA 98.18, QED 0.36
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: OBJJVUGFHYOBAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 381.48, ALogP 5.25, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: NULDNYBISHOZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 3.58, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): O=C(c1cnc(-c2ccccc2)nc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: FXGMHRLPYAGZEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 383.46, ALogP 4.04, HBA 4, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): COc1cc(-c2ccccc2)ccc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: ZTDYQKUESCYGDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.51, ALogP 5.26, HBA 3, HBD 1, PSA 58.22, QED 0.5
Compound (SMILES): CCOc1nc(-c2ccccc2)ncc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: CMZRBXUKHORLJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.51, ALogP 4.44, HBA 5, HBD 1, PSA 84, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIKey: LPLUQDBXZIJXRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 385.46, ALogP 3.78, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(Cc2ncc[nH]2)CC1
InChIKey: QSLPZMYMMHGUKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 363.44, ALogP 4.31, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1
InChIKey: ZZZQXCUPAJFVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 281.33, ALogP 4.14, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)n1
InChIKey: XWVYWIMKFIEORA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.48, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cc1nc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)sc1C
InChIKey: WNJJVXQAJXMKMQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 922.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.51, ALogP 5.39, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CCC1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QTPVFTICRYPNBH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 360.48, ALogP 5.16, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=C(Nc1nccs1)C1(CCO)CC2c3ccccc3C1c1ccccc12
InChIKey: YVBACOIBRADANS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.48, ALogP 4.13, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CN(C(=O)C1(C)CC2c3ccccc3C1c1ccccc12)c1nccs1
InChIKey: OODSITSYQDCJCK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 360.48, ALogP 4.79, HBA 3, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-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 = 425.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1(C#N)c1ccccc12
InChIKey: GURXHUFOBMEVOR-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 = 678.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2(Br)c3ccccc3C1c1ccccc12
InChIKey: XZXFENOQESZPMK-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 425.35, ALogP 5.28, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2(Cl)c3ccccc3C1c1ccccc12
InChIKey: WCGWHIDLIWSKKP-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 380.9, ALogP 5.12, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12
InChIKey: RKZJWUOBFCJJTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 360.48, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): COc1ccc(CCCCOc2ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc2)cc1
InChIKey: WUXNTVXUIHVAQN-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.44, ALogP 2.86, HBA 6, HBD 4, PSA 140.34, QED 0.28
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2cccs2)cc1
InChIKey: CQHLHKGLJUEABQ-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.45, ALogP 2.92, HBA 6, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1
InChIKey: IOBZROVFXAOQQI-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 428.47, ALogP 3.58, HBA 5, HBD 4, PSA 131.11, QED 0.31
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: WJTKHEJZIPMAKN-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.44, ALogP 3.7, HBA 5, HBD 4, PSA 131.11, QED 0.36
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIKey: KGUDOEAVFUTLFC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 496.4, ALogP 5.7, HBA 4, HBD 3, PSA 98.18, QED 0.31