lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2cc(C(=O)O)ccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: HLKARGIXQHWNKN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.39, ALogP 4.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: FEIFRPGVCLWCHZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 381.39, ALogP 4.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): Nc1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: VUGNKDMNPGNWRJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.4, ALogP 4.06, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Cc1ccc(C(=C2C(=O)Nc3ccc(C(=O)O)cc32)c2nc3ccccc3[nH]2)cc1
InChIKey: RHEKRIVAMQDVLV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.42, ALogP 4.48, HBA 3, HBD 3, PSA 95.08, QED 0.45
Compound (SMILES): Cc1ccc(C(=C2C(=O)Nc3ccc(N)cc32)c2nc3ccccc3[nH]2)cc1
InChIKey: XEXXZNRVWFKESS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 366.42, ALogP 4.36, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C(=C3C(=O)Nc4ccc(C(=O)O)cc43)c3ccccc3)nc2c1
InChIKey: GTHUEDBAWKTNDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.42, ALogP 4.18, HBA 4, HBD 3, PSA 104.31, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(C(=C3C(=O)Nc4ccc(N)cc43)c3ccccc3)nc2c1
InChIKey: QWWZHEAIYHIEKN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.42, ALogP 4.06, HBA 4, HBD 3, PSA 93.03, QED 0.37
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: XZPCRXOMUZGUNA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 436.52, ALogP 5, HBA 3, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: NAHZLQDLUYGRTF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.49, ALogP 3.85, HBA 4, HBD 3, PSA 96.11, QED 0.31
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: TWCZHQYHTGRVAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.54, ALogP 3.86, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: MRFCSJAZCKMBDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.57, ALogP 4.55, HBA 4, HBD 3, PSA 103.95, QED 0.27
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: BJAASXVXFJHSDM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.54, ALogP 3.4, HBA 5, HBD 3, PSA 113.18, QED 0.28
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: QBVSDKQSKUMRFT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 499.6, ALogP 3.41, HBA 5, HBD 2, PSA 98.4, QED 0.42
Compound (SMILES): CCN1CCC(Oc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
InChIKey: MVPVPEPQINQQJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.6, ALogP 5.35, HBA 5, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CCN1CCCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)C1
InChIKey: SYFRIDPPPMYGGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
InChIKey: LETIJBVXDGOQFG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): COCCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: RWHCDDJSGYJEHN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 82.28, QED 0.32
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: QSWVENZGENITTQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.59, ALogP 5.37, HBA 4, HBD 3, PSA 73.05, QED 0.35
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(C)cc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: ACSSIWPJCYCXGD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.61, ALogP 5.68, HBA 4, HBD 3, PSA 73.05, QED 0.32
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(OC)cc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: OAFIHAHWHDARSB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: IRVGRHMDHCZIOZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.58, ALogP 5.51, HBA 4, HBD 3, PSA 73.05, QED 0.33
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cc(F)cc(F)c2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: UIPHWSFCVAAJDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.57, ALogP 5.65, HBA 4, HBD 3, PSA 73.05, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: PAUHYDQXWBOZBD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.53, ALogP 4.22, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: CYPOOUITBHWAKE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.52, ALogP 4.36, HBA 4, HBD 3, PSA 73.05, QED 0.53
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(Cl)cc2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: XHCPCYVQXFHJAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.97, ALogP 4.87, HBA 4, HBD 3, PSA 73.05, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(NO)cc1)N(CCOc1ccc2ccccc2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KVPUAIYIBNDBLI-GNADVCDUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12V RAS mutant (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 520.56, ALogP 0.51, HBA 10, HBD 6, PSA 169.02, QED 0.22
Compound (SMILES): O=S(=O)(NCCOc1ccc2ccccc2c1)c1ccc(NO)cc1
InChIKey: WPPIAVCIUZNQCQ-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of human p21 h-RAS assessed as reduction in C-Cdc25 stimulated nucleotide exchange by luminescence spectrometer based analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 358.42, ALogP 3, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1C/C=C\CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RVFTWZXOLYRPQN-NEMAPAQASA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition to His6-tagged Sos1 catalytic domain-mediated nucleotide exchange by fluorimetric assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1988.28
Compound (SMILES): NCc1ccc(CNC(=O)c2cccc(-c3noc(CN(Cc4ccccn4)S(=O)(=O)/C=C/c4ccccc4)n3)c2)cc1
InChIKey: GMOOKVYVSFHEAB-FBMGVBCBSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 594.7, ALogP 4.52, HBA 8, HBD 2, PSA 144.31, QED 0.21
Compound (SMILES): Cc1cnn(C(=O)c2ccc(Br)s2)c1
InChIKey: PUGDJGPKOBKDIP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 271.14, ALogP 2.7, HBA 4, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): CCn1nc(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: OYEOXFZRVNDRKZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 313.32, ALogP 0.53, HBA 8, HBD 0, PSA 91.9, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIKey: ANNVTFXGUOTPFJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.47, ALogP 2.19, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIKey: AUAPVOQGBUKHMB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.93, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: ZWDDUNMMFDVANI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to AT1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc(OC)c1O
InChIKey: ICEFORRNJVZCHJ-FSJBWODESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.4, ALogP 4.07, HBA 6, HBD 2, PSA 93.29, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cc2ccccc2cc1O
InChIKey: XTFYZTFVHVNUEN-KEBDBYFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR T877A mutant LBD assessed as inhibition of DHT-induced fluorescent labeled D11-FxxLF recruitment after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.22, ALogP 3.78, HBA 4, HBD 3, PSA 81.92, QED 0.47
Compound (SMILES): O=C(N/N=C/c1cc2ccccc2cc1O)c1cc2ccccc2cc1O
InChIKey: VELVWXVAMXOEHT-YDZHTSKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR T877A mutant LBD assessed as inhibition of DHT-induced fluorescent labeled D11-FxxLF recruitment after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.38, ALogP 4.17, HBA 4, HBD 3, PSA 81.92, QED 0.38
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1
InChIKey: PFWPEICVADQUKT-BUVRLJJBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR T877A mutant LBD assessed as inhibition of DHT-induced fluorescent labeled D11-FxxLF recruitment after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.42, ALogP 5.14, HBA 4, HBD 1, PSA 63.83, QED 0.38
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: KTJUGKNFZGGFIC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 264.27, ALogP 2.07, HBA 6, HBD 1, PSA 98.02, QED 0.68
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: GBIYTQDLUFSOHI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 263.28, ALogP 1.86, HBA 5, HBD 2, PSA 92.18, QED 0.88
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIKey: YNPKUFQHGDKNKG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 325.35, ALogP 3.16, HBA 5, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
InChIKey: YPENSURPUBHKQM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.34, ALogP 3.29, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: DGYUPENFFDJHHX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.38, ALogP 3.16, HBA 6, HBD 2, PSA 101.41, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1
InChIKey: LABVHYDUJPSQSC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 331.38, ALogP 3.22, HBA 6, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: GERCQXBTVUDQRL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 315.31, ALogP 2.75, HBA 6, HBD 2, PSA 105.32, QED 0.77
Compound (SMILES): O=C(CO)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: DRKGAPOADLHHHK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.28, ALogP 0.83, HBA 6, HBD 3, PSA 112.41, QED 0.76
Compound (SMILES): COCC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: BNMCWSFKDYDUQU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 293.3, ALogP 1.49, HBA 6, HBD 2, PSA 101.41, QED 0.87
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)C3CC3)s2)cc1
InChIKey: LRNQGJZKRXRVKO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.32, ALogP 2.25, HBA 5, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): C/C=C(\C)C(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: YTEQYCPNNDZMAE-FPYGCLRLSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 303.34, ALogP 2.81, HBA 5, HBD 2, PSA 92.18, QED 0.85
Compound (SMILES): COCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: XPFWYXRGGBIHHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 323.33, ALogP 2.1, HBA 7, HBD 2, PSA 110.64, QED 0.78
Compound (SMILES): C=CCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: HELRFHPSMXKESE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.32, ALogP 2.64, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: IQEADNPONBCXRS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.33, ALogP 2.86, HBA 6, HBD 2, PSA 101.41, QED 0.88
Compound (SMILES): CC(C)OC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: GCRBCSGAZDAHBH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 307.33, ALogP 2.86, HBA 6, HBD 2, PSA 101.41, QED 0.9
Compound (SMILES): CCCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: GLVYEAAMGIIWQC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 321.36, ALogP 3.25, HBA 6, HBD 2, PSA 101.41, QED 0.79
Compound (SMILES): CC(C)COC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: JZFVHTJCUGFDSH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 321.36, ALogP 3.11, HBA 6, HBD 2, PSA 101.41, QED 0.88
Compound (SMILES): CCCCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: XJYNXIQVDQXCEJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.39, ALogP 3.64, HBA 6, HBD 2, PSA 101.41, QED 0.75
Compound (SMILES): CCCCCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: MHBQGLYARABAQE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.41, ALogP 4.03, HBA 6, HBD 2, PSA 101.41, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: UPIVZLFKYMNZDG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.39, ALogP 3.77, HBA 5, HBD 2, PSA 88.52, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccc(C(=O)O)cc3)o2)cc1
InChIKey: WPIMXFUVXTWKAB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 339.31, ALogP 2.7, HBA 6, HBD 2, PSA 114.55, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1
InChIKey: AGHCCSPLRUNTDV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 337.34, ALogP 3.04, HBA 4, HBD 3, PSA 104.31, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2cnc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: KCAZDYAGUXKKQM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.39, ALogP 3.77, HBA 5, HBD 2, PSA 88.52, QED 0.73
Compound (SMILES): Cc1ccc2cccc(OCc3cc(S(=O)(=O)N4CCC[C@H]4C(=O)NCC4CCNCC4)ccc3Cl)c2n1
InChIKey: FGPMFDQYQVBVJB-VWLOTQADSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to B1 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 557.12, ALogP 4.04, HBA 6, HBD 2, PSA 100.63, QED 0.43
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC2CCNCC2)c1Cl
InChIKey: IGZMXWNBQAYASX-HNNXBMFYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to B1 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 434.39, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: CCDYBYFSVMDKQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 268.36, ALogP 4.65, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: OTGLWEZBFFJBJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 310.44, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: WIZVKNOUIYOAEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 330.43, ALogP 6, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: BYMCYKLCFBEJPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.36, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: UVKAFUXESPFILP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.45, ALogP 5.93, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: WAZLTPIODCGRTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.44, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIKey: YMDHPGJFGIJMTH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 6, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(Cl)cc2)c1
InChIKey: HOUNKQLDMFHDAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.77, ALogP 4.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): COc1ccc(OC(=O)c2cc(C)ccc2C(C)C)cc1
InChIKey: CDHHQZKSDNDLKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: YNRVLEWFYBKYND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 309.45, ALogP 5.67, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: XBLDZBGXKHILRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 321.34, ALogP 5.39, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: AMRILNBNWHWGEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 329.44, ALogP 6.04, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: IKKLNZUWXBOJSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 287.79, ALogP 5.02, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)ccc2C(C)C)cc1
InChIKey: MBOVOFKXQJOBFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 283.37, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)NCCc2ccccc2)c1
InChIKey: DWLZUEABXCINMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 281.4, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)NCCc2c[nH]c3ccc(OCc4ccccc4)cc23)c1
InChIKey: HEOJQNBCCBBALV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 426.56, ALogP 6.15, HBA 2, HBD 2, PSA 54.12, QED 0.35
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: AIIGOAAEZWEFDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.45, ALogP 5.67, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: BZBMRBZWKDGVMC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.44, ALogP 6.04, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: KNDUUHNLSWMSMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 283.37, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: AZARWECNNYYDFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 343.47, ALogP 5.97, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Cc2cccc(I)c2)c1
InChIKey: NKWTYBZULRBRMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 393.27, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)CCCCCCCc2ccccc2)c1
InChIKey: ZIJWWPDYSCPZJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.53, ALogP 6.64, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: NIOHQJNSDDFDMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.45, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(F)(F)F)cc2)c1
InChIKey: XUHFEFZADOSUTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 337.34, ALogP 5.75, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: QSXJGKLIFCEOSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIKey: PMSONNCQMRASIR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1ccc(OC(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: ANFIMJMLNDNCFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 299.37, ALogP 4.74, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: ZAXOAIRBEHYNES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 325.45, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: YCZHIKCBXULRPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: IHZKFMXHCWNESS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.47, ALogP 6.06, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: ZQLWJUGZXBQKRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 344.46, ALogP 6.43, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: CIGZCXNRVUGTBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 298.39, ALogP 4.77, HBA 2, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Cc1ccc(C(C)C)c(N)c1.Cl
InChIKey: VDOPDZCHKHNPDS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 149.24, ALogP 2.7, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: YMRXJLXWVAGVBT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 456.22, ALogP 2.7, HBA 5, HBD 4, PSA 99.27, QED 0.26
Compound (SMILES): O=C(NOC[C@H](O)CO)c1oc2ccncc2c1Nc1ccc(I)cc1F
InChIKey: MOKOPMFVODBALH-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 487.23, ALogP 2.33, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F
InChIKey: ZEZHPEIEEFTILY-QMMMGPOBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.22, ALogP 3.5, HBA 6, HBD 3, PSA 96.62, QED 0.36
Compound (SMILES): O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F
InChIKey: IJAVJYYBFRTIAU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 409.21, ALogP 2.86, HBA 5, HBD 4, PSA 99.27, QED 0.37
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: GSFYVLMDLFXESB-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 486.24, ALogP 2.06, HBA 6, HBD 5, PSA 119.5, QED 0.26
Compound (SMILES): O=C(NOCC1CC1)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: DDHMFHZVMCWHNC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 466.25, ALogP 4.12, HBA 4, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): CCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: BEYHNMFRDWRJGB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 440.22, ALogP 3.73, HBA 4, HBD 3, PSA 79.04, QED 0.42
Compound (SMILES): CC(C)c1noc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)n1
InChIKey: FZVZKIUKIXHKNV-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2nc(C3CC3)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: JULDLXGPEMYLJM-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.46, ALogP 2.3, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: JVGLCNLAIQFPNA-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): C=CCn1cc(CC(=O)NC2CCCCC2)c2cc(OCc3cccc(OC)c3)ccc21
InChIKey: MBQTZZWESGSTGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.56, ALogP 5.41, HBA 4, HBD 1, PSA 52.49, QED 0.46