lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: SBNZSOLFRZIOSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cl)cc1
InChIKey: NCXBTKVAQJHCOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PSBVIRVMPCKUID-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LZIKVOPNIDEBQJ-OQLLNIDSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 380.22, ALogP -0.07, HBA 6, HBD 4, PSA 142.08, QED 0.31
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: BJCNATUOCUEACR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Clc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: ATEFYIZFSCUCFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.94, ALogP 6.01, HBA 4, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-c4csc5ccccc45)cc3C2)cc[nH]1
InChIKey: HMLTYNGKIGEFDZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.94, ALogP 5.3, HBA 4, HBD 1, PSA 45.33, QED 0.49
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1
InChIKey: JCMBXRJQNVPHIQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of human DP receptor assessed as LTD4-mediated intracellular calcium mobilization by cell-based aequorin luminescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 423.88, ALogP 4.51, HBA 4, HBD 1, PSA 50.26, QED 0.53
Compound (SMILES): C[C@@H]1COc2c(Cl)cc(-c3csc4ccccc34)cc2CN1Cc1cc[nH]c(=O)c1
InChIKey: VLZBTJURPLDHNG-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]-PGE2 from human EP1 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.96, ALogP 5.69, HBA 4, HBD 1, PSA 45.33, QED 0.45
Compound (SMILES): C[C@@H]1COc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2CN1Cc1cc[nH]c(=O)c1
InChIKey: QWLAGTVXPWWBIB-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]-PGE2 from human EP1 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.9, ALogP 4.89, HBA 4, HBD 1, PSA 50.26, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-SHTZXODSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12
InChIKey: ULTNQKUXFQRXIO-DAYZJRKYSA-O
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human recombinant VHR expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 610.62, ALogP 6.29, HBA 6, HBD 2, PSA 102.7, QED 0.18
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: IWNLDQPKTBRWAF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.95, ALogP 4.32, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccs4)C[C@H]3C2)n1
InChIKey: LZTSTMNHWRCGAK-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.54, ALogP 4.03, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: LCDKKZMNYHMDCH-CALCHBBNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.46, ALogP 1.88, HBA 7, HBD 0, PSA 80.04, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)n1
InChIKey: RQCIXSIWGGVIAE-IYBDPMFKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1
InChIKey: ILQWQOBQPYXUMR-IYBDPMFKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn[nH]4)C[C@H]3C2)n1
InChIKey: NYDBXNHNMPHNGA-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.46, ALogP 2.09, HBA 6, HBD 1, PSA 90.9, QED 0.74
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(C)cccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: LZBCUAJVFRLZRO-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.49, ALogP 2.19, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1
InChIKey: JEGXPQYWMVONEI-CALCHBBNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.49, ALogP 1.89, HBA 8, HBD 0, PSA 89.27, QED 0.64
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant ALK2 by LanthaScreen Binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)cc3)nc2-c2ccc(Cl)cc21
InChIKey: UQXPONWWSBAXMI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Mus musculus
UniProt: P97477
Assay: Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.91, ALogP 5.74, HBA 6, HBD 2, PSA 96.7, QED 0.37
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2
InChIKey: XVSKYVJHKGLQMZ-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: In vitro inhibition of full length human MGAT3 transfected in Sf-21 cells using [1-14C]oleoyl-CoA assessed as incorporation of radioactivity into lipid by TLC assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.53, ALogP 4.33, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NZCUONOJSJVNOY-KTLUODIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 485.62, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CSCPMNWYKRKRHS-XOSCKEEYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.65, ALogP 4.82, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FZDIMXLFHUBMEZ-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.61, ALogP 4.66, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KRIYYCXLEZZCFO-KTLUODIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 487.64, ALogP 4.74, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
InChIKey: JVMZQMRYIYTXKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: cAMP Assay: CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with flat clear bottom (Corning Costar #3904) in DMEM (Invitrogen No. 31331), 1.times.HT supplement, with 10% fetal calf serum and incubated at 5% CO2 and 37° C. in a humidified incubator. The growth medium was exchanged with Krebs Ringer Bicarbonate buffer with 1 mM IBMX and incubated at 30.degree. C. for 30 min Compounds were added to a final assay volume of 100 ul and incubated for 30 min at 30° C. Using the cAMP-Nano-TRF detection kit the assay (Roche Diagnostics) was stopped by the addition of 50 ul lysis reagent (Tris, NaCl, 1.5% Triton X100, 2.5% NP40, 10% NaN.sub.3) and 50 ul detection solutions (20 uM mAb Alexa700-cAMP 1:1, and 48 uM Ruthenium-2-AHA-cAMP) and shaken for 2 h at room temperature. The time-resolved energy transfer is measured by a TRF reader (Evotec Technologies GmbH), equipped with a ND:YAG laser as excitation source. The plate is measured twice with the excitation at 355 nm and at the emission with a delay of 100 ns and a gate of 100 ns, total exposure time 10 s at 730 (bandwidth 30 nm) or 645 nm (bandwidth 75 nm), respectively. The FRET signal is calculated.
Measurement: EC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.47, ALogP 2.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: YCRPDBNNDVYMBL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of fluormone ES2 from human recombinant estrogen receptor-alpha expressed in insect Sf9 cells after 120 mins by fluorescence polarization assay
Measurement: Ki > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 338.45, ALogP 4.5, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2
InChIKey: GJQYFVVJUBJBIA-OGUMRPJFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing doxorubicin resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 566.6, ALogP 5.05, HBA 10, HBD 0, PSA 100.14, QED 0.23
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NECCTVFNAYKBCX-JPYFANRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing doxorubicin resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 596.63, ALogP 5.06, HBA 11, HBD 0, PSA 109.37, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-CZNDPXEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing doxorubicin resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing doxorubicin resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing doxorubicin resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@@]4([C@@H]2C1)N(C1CCCCC1)C3=O
InChIKey: KHPZRFSKOJGJEJ-YYHAPLCHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 after 1 hr by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.82, ALogP 7.5, HBA 4, HBD 0, PSA 78.24, QED 0.33
Compound (SMILES): CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: REMZATIPDXZDEV-CXFHPJBZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 8543 nM (pChEMBL 5.070000171661377)
Descriptors: MW 489.7, ALogP 6.79, HBA 4, HBD 0, PSA 75, QED 0.41
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: PXYNXQORCWJBOI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 599.65, ALogP 2.72, HBA 13, HBD 1, PSA 157.97, QED 0.26
Compound (SMILES): COc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIKey: MGYNRIYGDOFIPG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 678.73, ALogP 5.03, HBA 11, HBD 4, PSA 176.51, QED 0.14
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(CN4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: KDSUSJUAJOGNPC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 585.67, ALogP 3.08, HBA 13, HBD 1, PSA 140.9, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F
InChIKey: HLMASOKCFIFSOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 93560 nM (pChEMBL 4.03000020980835)
Descriptors: MW 428.44, ALogP 4.78, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: MQOWSXSGMALBJL-QFQXNSOFSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to somatostatin receptor type 5 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]SS-14 from human recombinant SSTR1 expressed in CHO cell membranes incubated for 60 to 90 mins by radioligand binding assay
Measurement: IC50 = 5776 nM (pChEMBL 5.239999771118164)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCc3ccccc3F)c2)cn1
InChIKey: VZZBNVUECPZBOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 632.74, ALogP 5.44, HBA 9, HBD 3, PSA 135.2, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCC(C)C)c2)cn1
InChIKey: QMIQVDXYVLMLBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.74, ALogP 5.11, HBA 9, HBD 3, PSA 135.2, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)O)c2)cn1
InChIKey: CBZPCOUPBNLTKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 511.59, ALogP 4.03, HBA 9, HBD 3, PSA 143.4, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)N(C)c4nnc(C)s4)cc3)cc(C(=O)NCCc3ccccc3F)c2)cn1
InChIKey: SVSDZFYNALLIFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.77, ALogP 5.47, HBA 9, HBD 2, PSA 126.41, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NC(CO)CO)c2)cn1
InChIKey: IMIPCVCEURKASE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 584.68, ALogP 2.41, HBA 11, HBD 5, PSA 175.66, QED 0.17
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of Tel-fused ROS (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Inhibition of Tel-fused TIE1 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Inhibition of Tel-fused TIE1 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: RNBRMUYDOIRYOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: GPCRScan assay: inhibition of 5-HT6
Measurement: Ki = 3060.55 nM (pChEMBL 5.510000228881836)
Descriptors: MW 303.29, ALogP 4.45, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: ZCWSKWSPXNSPLS-UHFFFAOYSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.26, ALogP 3.85, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: CAFMTLCLARMZDZ-UHFFFAOYSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.35, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1c(F)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: WPQXLUHKXSHBCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8235 nM (pChEMBL 5.079999923706055)
Descriptors: MW 303.29, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ATYCQTCKIKMDME-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells co-expressing Galphaq66Di5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 717.8, ALogP 0, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2F)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RQLFTSFUIHSJFS-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells co-expressing C-terminally modified Galphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 735.79, ALogP 0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIKey: VMSBCHKIZLVMCK-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells co-expressing Galphaq66Di5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 717.8, ALogP 0, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: PAGDGWOISBNVEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6-His-Thr BRD2 (1 to 473) BD1 (unknown origin) harboring BD2 Y386A mutant
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): COc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: FPQQERRFPULCIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6-His-Thr BRD2 (1 to 473) BD2 (unknown origin) harboring BD1 Y113A mutant
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): O=C(O)c1c(-c2ccc(O)cc2)ccc(CO)c1C#Cc1ccc(O)cc1
InChIKey: VBLCSEMPFRLYCH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 40960 nM (pChEMBL 4.389999866485596)
Descriptors: MW 360.37, ALogP 3.36, HBA 4, HBD 4, PSA 97.99, QED 0.54
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@H]1C(=CC[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIKey: ZBQYGDWMJWSCCD-JIJPZTSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Dixon plot analysis
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 636.87, ALogP 7.07, HBA 6, HBD 4, PSA 124.29, QED 0.19
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LZIKVOPNIDEBQJ-OQLLNIDSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 380.22, ALogP -0.07, HBA 6, HBD 4, PSA 142.08, QED 0.31
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: BJCNATUOCUEACR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Clc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: ATEFYIZFSCUCFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.94, ALogP 6.01, HBA 4, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-c4csc5ccccc45)cc3C2)cc[nH]1
InChIKey: HMLTYNGKIGEFDZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.94, ALogP 5.3, HBA 4, HBD 1, PSA 45.33, QED 0.49
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1
InChIKey: JCMBXRJQNVPHIQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Antagonist activity at mouse EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.88, ALogP 4.51, HBA 4, HBD 1, PSA 50.26, QED 0.53
Compound (SMILES): C[C@@H]1COc2c(Cl)cc(-c3csc4ccccc34)cc2CN1Cc1cc[nH]c(=O)c1
InChIKey: VLZBTJURPLDHNG-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.96, ALogP 5.69, HBA 4, HBD 1, PSA 45.33, QED 0.45
Compound (SMILES): C[C@@H]1COc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2CN1Cc1cc[nH]c(=O)c1
InChIKey: QWLAGTVXPWWBIB-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.9, ALogP 4.89, HBA 4, HBD 1, PSA 50.26, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-SHTZXODSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12
InChIKey: ULTNQKUXFQRXIO-DAYZJRKYSA-O
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 610.62, ALogP 6.29, HBA 6, HBD 2, PSA 102.7, QED 0.18
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: IWNLDQPKTBRWAF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 431.95, ALogP 4.32, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)n1
InChIKey: RQCIXSIWGGVIAE-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1
InChIKey: ILQWQOBQPYXUMR-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2
InChIKey: XVSKYVJHKGLQMZ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.53, ALogP 4.33, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CSCPMNWYKRKRHS-XOSCKEEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 499.65, ALogP 4.82, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FZDIMXLFHUBMEZ-KTLUODIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ligand Binding Assays: As Alt et al., 2002. Membranes (20 ug) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 uM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 503.61, ALogP 4.66, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
InChIKey: JVMZQMRYIYTXKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: cAMP Assay: CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with flat clear bottom (Corning Costar #3904) in DMEM (Invitrogen No. 31331), 1.times.HT supplement, with 10% fetal calf serum and incubated at 5% CO2 and 37° C. in a humidified incubator. The growth medium was exchanged with Krebs Ringer Bicarbonate buffer with 1 mM IBMX and incubated at 30.degree. C. for 30 min Compounds were added to a final assay volume of 100 ul and incubated for 30 min at 30° C. Using the cAMP-Nano-TRF detection kit the assay (Roche Diagnostics) was stopped by the addition of 50 ul lysis reagent (Tris, NaCl, 1.5% Triton X100, 2.5% NP40, 10% NaN.sub.3) and 50 ul detection solutions (20 uM mAb Alexa700-cAMP 1:1, and 48 uM Ruthenium-2-AHA-cAMP) and shaken for 2 h at room temperature. The time-resolved energy transfer is measured by a TRF reader (Evotec Technologies GmbH), equipped with a ND:YAG laser as excitation source. The plate is measured twice with the excitation at 355 nm and at the emission with a delay of 100 ns and a gate of 100 ns, total exposure time 10 s at 730 (bandwidth 30 nm) or 645 nm (bandwidth 75 nm), respectively. The FRET signal is calculated.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: YCRPDBNNDVYMBL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone ES2 from human recombinant estrogen receptor-beta expressed in insect Hi5 cells after 120 mins by fluorescence polarization assay
Measurement: Ki > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 338.45, ALogP 4.5, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NECCTVFNAYKBCX-JPYFANRKSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 (unknown origin) transfected in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity measured as doxorubicin IC50 at 1 uM after 5 days by MTS assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 596.63, ALogP 5.06, HBA 11, HBD 0, PSA 109.37, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-CZNDPXEESA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 (unknown origin) transfected in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity measured as doxorubicin IC50 at 1 uM after 5 days by MTS assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-JHOUSYSJSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 (unknown origin) transfected in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity measured as doxorubicin IC50 at 1 uM after 5 days by MTS assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-JHOUSYSJSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 (unknown origin) transfected in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity measured as doxorubicin IC50 at 1 uM after 5 days by MTS assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@@]4([C@@H]2C1)N(C1CCCCC1)C3=O
InChIKey: KHPZRFSKOJGJEJ-YYHAPLCHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 1 hr by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.82, ALogP 7.5, HBA 4, HBD 0, PSA 78.24, QED 0.33
Compound (SMILES): CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: REMZATIPDXZDEV-CXFHPJBZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 1 hr by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.7, ALogP 6.79, HBA 4, HBD 0, PSA 75, QED 0.41
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 158.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: PXYNXQORCWJBOI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 599.65, ALogP 2.72, HBA 13, HBD 1, PSA 157.97, QED 0.26
Compound (SMILES): COc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIKey: MGYNRIYGDOFIPG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 678.73, ALogP 5.03, HBA 11, HBD 4, PSA 176.51, QED 0.14
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(CN4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: KDSUSJUAJOGNPC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 585.67, ALogP 3.08, HBA 13, HBD 1, PSA 140.9, QED 0.25
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: MQOWSXSGMALBJL-QFQXNSOFSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to somatostatin receptor type 4 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]SS-14 from human recombinant SSTR2 expressed in CHO cell membranes incubated for 60 to 90 mins by radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Tel-fused RON (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Tel-fused KIT (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Tel-fused SYK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Tel-fused SYK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49