lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1F
InChIKey: NGIXJVXQSKKFLC-MDZDMXLPSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.44, ALogP 3.06, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIKey: UTJGAMJRQCMZJM-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 364.44, ALogP 3, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: IJDOLSDVADCVOO-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 418.42, ALogP 3.71, HBA 3, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: SFGNFJHYZWZCMR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: ZOFQKWPYOSTVOH-KPKJPENVSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.44, ALogP 3, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VDNZNRMNHMVISM-LFYBBSHMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.44, ALogP 2.7, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc1
InChIKey: YMKFNTFRSBDTKS-AWNIVKPZSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.49, ALogP 2.76, HBA 4, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(OC)cc3)CC2)cc1
InChIKey: GAFKEGIATDNNBZ-LFYBBSHMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.45, ALogP 2.48, HBA 5, HBD 0, PSA 76.15, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)cc1
InChIKey: KORXTZSQLAAUIS-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.46, ALogP 2.63, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(Cl)c(C)c3)CC2)cc1
InChIKey: SUFWNATZTNAVJS-BJMVGYQFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.89, ALogP 3.65, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIKey: ICVHOHKWQRXBSS-YRNVUSSQSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.47, ALogP 3.31, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: XSDYJMGJOUKTIG-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.87, ALogP 3.27, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: MNPPWOAWYZGUBL-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.33, ALogP 3.38, HBA 3, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of 7-alpha,25-OHC-induced cell migration after 3 hrs by flow cytometric analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CC(=O)Oc1cc2ccc(=O)oc2cc1OC(C)=O
InChIKey: JPHZGTWMPATBDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 1.64, HBA 6, HBD 0, PSA 82.81, QED 0.46
Compound (SMILES): O=C(Oc1cc2ccc(=O)oc2cc1OC(=O)c1ccccc1)c1ccccc1
InChIKey: QBDISGMDJVZAKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.36, ALogP 4.23, HBA 6, HBD 0, PSA 82.81, QED 0.3
Compound (SMILES): CNc1oc(-c2ccc3ccccc3c2)nc1C#N
InChIKey: RPQYTPVRPUFYBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.41, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): CNc1oc(-c2cccc3cnccc23)nc1C#N
InChIKey: ITFUMRXQFMUYKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.26, ALogP 2.8, HBA 5, HBD 1, PSA 74.74, QED 0.76
Compound (SMILES): CNc1oc(-c2cccc3ncccc23)nc1C#N
InChIKey: FIKLCJDWCSGZFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 250.26, ALogP 2.8, HBA 5, HBD 1, PSA 74.74, QED 0.76
Compound (SMILES): CNc1oc(-c2ccc3cnccc3c2)nc1C#N
InChIKey: WNUNVKBYFYDXJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 250.26, ALogP 2.8, HBA 5, HBD 1, PSA 74.74, QED 0.76
Compound (SMILES): CNc1oc(-c2cccc3nccnc23)nc1C#N
InChIKey: PDMFRJGULBANAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 251.25, ALogP 2.2, HBA 6, HBD 1, PSA 87.63, QED 0.75
Compound (SMILES): CNc1oc(-c2cccc(Cl)c2Cl)nc1C#N
InChIKey: DGGBONAICBOTBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 268.1, ALogP 3.56, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): CNc1oc(-c2ccc(Cl)c(Cl)c2)nc1C#N
InChIKey: MTKMTALYHIOLPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 268.1, ALogP 3.56, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): CNc1oc(-c2ccc3c(c2)OCCO3)nc1C#N
InChIKey: CTSPOGVZNFNLMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 257.25, ALogP 2.03, HBA 6, HBD 1, PSA 80.31, QED 0.89
Compound (SMILES): CNc1oc(-c2ccc3c(c2)OCO3)nc1C#N
InChIKey: XWOSRROSGILANN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 243.22, ALogP 1.98, HBA 6, HBD 1, PSA 80.31, QED 0.87
Compound (SMILES): CNc1oc(-c2ccc(-c3ccccc3)cc2)nc1C#N
InChIKey: PLQQHHKXDWFPAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 275.31, ALogP 3.92, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): CNc1oc(-c2ccccc2-c2ccccc2)nc1C#N
InChIKey: FCXMTAKVPVCCLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 275.31, ALogP 3.92, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): CNc1oc(-c2ccc3cc[nH]c3c2)nc1C#N
InChIKey: GMKAOKWBDGTUMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 238.25, ALogP 2.74, HBA 4, HBD 2, PSA 77.64, QED 0.72
Compound (SMILES): CNc1oc(-c2c[nH]c3ccccc23)nc1C#N
InChIKey: RMMXVLAIKQSCIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 238.25, ALogP 2.74, HBA 4, HBD 2, PSA 77.64, QED 0.72
Compound (SMILES): CNc1oc(-c2cccc(Cl)c2)nc1C#N
InChIKey: JVOMBGDXAFKVNQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.66, ALogP 2.91, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): CNc1oc(-c2ccc(F)cc2)nc1C#N
InChIKey: XWEWZPLJBGHJKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 217.2, ALogP 2.39, HBA 4, HBD 1, PSA 61.85, QED 0.84
Compound (SMILES): CNc1oc(C2CCCC2)nc1C#N
InChIKey: IFELCUYJBJOXAE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 191.23, ALogP 2.25, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CCCCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: DQAOHVACOIOLMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.35, ALogP 4.58, HBA 4, HBD 1, PSA 61.85, QED 0.7
Compound (SMILES): CCCCCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: OKOMCJGEURILOZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.38, ALogP 4.97, HBA 4, HBD 1, PSA 61.85, QED 0.65
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccccc1
InChIKey: IIRAFKMASIAYRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 4.98, HBA 4, HBD 1, PSA 61.85, QED 0.57
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1Nc1ccccc1
InChIKey: NNNIIGMCLSTBRT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.34, ALogP 5.11, HBA 4, HBD 1, PSA 61.85, QED 0.57
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NC1COC1
InChIKey: OHRPSQDMEYSFJT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 291.31, ALogP 3.18, HBA 5, HBD 1, PSA 71.08, QED 0.8
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NC1CNC1
InChIKey: MWFCOCJZRHBHRH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 290.33, ALogP 2.75, HBA 5, HBD 2, PSA 73.88, QED 0.78
Compound (SMILES): CNc1sc(-c2cccc3ccccc23)nc1C#N
InChIKey: NKRUURKJNKWXSA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 265.34, ALogP 3.88, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): CNc1ncc(-c2cccc3ccccc23)o1
InChIKey: NXYMREXFNWASNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 224.26, ALogP 3.54, HBA 3, HBD 1, PSA 38.06, QED 0.72
Compound (SMILES): CNc1nc(C#N)c(-c2cccc3ccccc23)o1
InChIKey: SVPQOHHQRXJMHE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 249.27, ALogP 3.41, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): CNc1nnc(-c2cccc3ccccc23)o1
InChIKey: MJHPOHMOSWCARL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 225.25, ALogP 2.93, HBA 4, HBD 1, PSA 50.95, QED 0.73
Compound (SMILES): CNc1nnc(-c2cccc3ccccc23)s1
InChIKey: QQYWKUABPZWNON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.32, ALogP 3.4, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CNc1oc(-c2cccc3ccccc23)nc1C(=O)OC
InChIKey: CLDYRJRWNFVJOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 282.3, ALogP 3.32, HBA 5, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CNc1sc(-c2cccc3ccccc23)nc1C(=O)OC
InChIKey: LSTAFUCQEOOZKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.37, ALogP 3.79, HBA 5, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CNc1nc(-c2cccc3ccccc23)ccc1C#N
InChIKey: SZVANFJEISJUEJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 259.31, ALogP 3.82, HBA 3, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): CNc1nccc(-c2cccc3ccccc23)n1
InChIKey: CRUAVEYZWKXYLS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 235.29, ALogP 3.34, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1)C(C)C
InChIKey: CXSAOTQLUFRHRE-GIJQJNRQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 2102 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.49, ALogP 3.31, HBA 6, HBD 2, PSA 110.13, QED 0.47
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccc(C(=O)O)cc2)C(=O)O1)C(C)C
InChIKey: WUQHQCHBJVBKAR-GIJQJNRQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 418.49, ALogP 3.31, HBA 6, HBD 2, PSA 110.13, QED 0.47
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C/c2ccc(C(=O)O)cc2)C(=O)O1)C(C)C
InChIKey: WUQHQCHBJVBKAR-NVMNQCDNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 418.49, ALogP 3.31, HBA 6, HBD 2, PSA 110.13, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1
InChIKey: HNXGPIHBAOCZTI-RIYZIHGNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.38, ALogP 2.04, HBA 6, HBD 2, PSA 110.13, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccc(C(=O)O)cc2)C(=O)O1
InChIKey: WKFXHRHRVROGQN-RIYZIHGNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 362.38, ALogP 2.04, HBA 6, HBD 2, PSA 110.13, QED 0.61
Compound (SMILES): CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1)CC(C)C
InChIKey: MATOQHCAOATEFH-SRZZPIQSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.54, ALogP 4.09, HBA 6, HBD 2, PSA 110.13, QED 0.39
Compound (SMILES): CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2ccc(C(=O)O)cc2)C(=O)O1)CC(C)C
InChIKey: ICQTXGMAAVVDDT-SRZZPIQSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.54, ALogP 4.09, HBA 6, HBD 2, PSA 110.13, QED 0.39
Compound (SMILES): CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2ccccc2C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O1)CC(C)C
InChIKey: GAILPIJWWJBPOB-NLRVBDNBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 616.79, ALogP 6.16, HBA 9, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)O1)CC(C)C
InChIKey: FVFPUXPUIUZWKX-WPWMEQJKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 616.79, ALogP 6.16, HBA 9, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2ccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)C(=O)O1)CC(C)C
InChIKey: FMSODUNQUKNILA-WPWMEQJKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 616.79, ALogP 6.16, HBA 9, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(CO)CO)OC1=O)CC(C)C
InChIKey: AJGPKTWULSZUGH-CNHKJKLMSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 414.54, ALogP 2.22, HBA 7, HBD 3, PSA 113.29, QED 0.33
Compound (SMILES): CCc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1
InChIKey: PSDFBPHSZJSDLT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.41, ALogP 3.1, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1
InChIKey: JDVAZPQQLBTSEA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.46, ALogP 3.83, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O
InChIKey: MIHQWPSKQMBDJT-OUHGZSMOSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of TNF-alpha-stimulated NF-kappaB p50 (unknown origin) expressed in HEK293 cells preincubated for 4 hrs followed by TNF-alpha challenge measured after 24 hrs by secreted alkaline phosphatase reporter assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.51, ALogP 4.26, HBA 6, HBD 0, PSA 78.9, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: UTROMYUPPXJUJS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 476.54, ALogP 3.75, HBA 8, HBD 1, PSA 113.73, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: AANOMZQEAPYXAF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 431.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.59, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1
InChIKey: TZRGOKJKFKLMNZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.54, ALogP 3.75, HBA 8, HBD 1, PSA 113.73, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1NC(=O)c1cnccn1
InChIKey: JXEFYKRNDNVYAL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 476.54, ALogP 3.75, HBA 8, HBD 1, PSA 113.73, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1
InChIKey: FRVHVGYVXORZDP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.53, ALogP 3.65, HBA 10, HBD 1, PSA 156.87, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: PYNNLEIBRBUNSI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.99, ALogP 4.49, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: ZNLLHMBYSIKXSE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.55, ALogP 3.71, HBA 7, HBD 1, PSA 94.38, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: OZLRWZTYLSNJOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.53, ALogP 3.98, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: BCMDPMFBXCBQIA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 510.44, ALogP 4.6, HBA 6, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): COC(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: VEOSOVNOHIBZSV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 489.58, ALogP 3.62, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccc(C(=O)O)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: JBBFWASFRPAOEI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 475.55, ALogP 3.54, HBA 7, HBD 2, PSA 107.89, QED 0.51
Compound (SMILES): COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: HQINWUZSEOXFNJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.63, ALogP 3.17, HBA 9, HBD 1, PSA 113.96, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: HFJJRWQHKRAUHD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 509.63, ALogP 3.24, HBA 8, HBD 1, PSA 104.73, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: YJYSRJUZHKSHGJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 445.57, ALogP 4.15, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5ccc(N)nc5)ccc34)cn2)c1
InChIKey: JMJPRIIHDAJRQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.46, ALogP 3.58, HBA 7, HBD 3, PSA 138.3, QED 0.39
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
InChIKey: LBYBJJIMARLHMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 408.43, ALogP 3.32, HBA 6, HBD 3, PSA 128.07, QED 0.41
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cc[nH]n5)ccc34)cn2)c1
InChIKey: VWFLDBYLJUJMHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 408.43, ALogP 3.32, HBA 6, HBD 3, PSA 128.07, QED 0.41
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2)n1)c1n[nH]c2ccccc12
InChIKey: ROTNBUUBXYMMSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 317.35, ALogP 3.06, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): O=C(Nc1cnc(Cc2ccccc2)s1)c1n[nH]c2ccccc12
InChIKey: SKWPCSIAOSHOSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 334.4, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)c1n[nH]c2ccccc12
InChIKey: NHJYMFLZPQWZCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 334.4, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)o1)c1n[nH]c2ccccc12
InChIKey: PCPOSQPEYCHKJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 318.34, ALogP 3.39, HBA 4, HBD 2, PSA 83.81, QED 0.6
Compound (SMILES): CC(C)(c1ccccc1)n1cc(NC(=O)c2n[nH]c3ccccc23)cn1
InChIKey: KXFGZTQASPYTRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 345.41, ALogP 3.8, HBA 4, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3ccccc23)cn1
InChIKey: JTAYXEIAILELHC-GOSISDBHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.41, ALogP 4.01, HBA 4, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3ccccc23)cn1
InChIKey: JTAYXEIAILELHC-SFHVURJKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 345.41, ALogP 4.01, HBA 4, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2ccccc12
InChIKey: MBPZEGGASMZBCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 317.35, ALogP 3.06, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): N#Cc1ccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)cc1
InChIKey: VQWOCJCBVKRJSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 342.36, ALogP 2.93, HBA 5, HBD 2, PSA 99.39, QED 0.6
Compound (SMILES): O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1n[nH]c2ccccc12
InChIKey: RMZRHHMOTREOMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 351.8, ALogP 3.71, HBA 4, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): CN(C)Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1
InChIKey: RCUWJYHRBAZBHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 374.45, ALogP 3.12, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: IAHZIPPNSDBRJA-NRFANRHFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.47, ALogP 4.4, HBA 5, HBD 3, PSA 104.28, QED 0.39
Compound (SMILES): O=C(Nc1cnn([C@@H](CO)c2ccccc2)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: KOYKWQIHXSRYBQ-FQEVSTJZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 413.44, ALogP 2.98, HBA 6, HBD 4, PSA 124.51, QED 0.34
Compound (SMILES): O=C(Nc1cnn([C@H](CO)c2ccccc2)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: KOYKWQIHXSRYBQ-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 413.44, ALogP 2.98, HBA 6, HBD 4, PSA 124.51, QED 0.34
Compound (SMILES): CN(C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: NCXHAHGMYXETMO-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 454.54, ALogP 3.94, HBA 6, HBD 3, PSA 107.52, QED 0.33
Compound (SMILES): CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: NCXHAHGMYXETMO-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 454.54, ALogP 3.94, HBA 6, HBD 3, PSA 107.52, QED 0.33
Compound (SMILES): CC(C)(O)[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: ZUXTTXJNSUUIGO-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 441.5, ALogP 3.76, HBA 6, HBD 4, PSA 124.51, QED 0.32
Compound (SMILES): CC(C)(O)[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: ZUXTTXJNSUUIGO-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 441.5, ALogP 3.76, HBA 6, HBD 4, PSA 124.51, QED 0.32
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)ccc(Cl)c12
InChIKey: SGRORDSPRIKCOQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 611.6, ALogP 7.88, HBA 7, HBD 3, PSA 93.62, QED 0.2
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccccc3)s1)c1c(O)ccc(C(F)(F)F)c12
InChIKey: CMLBXDFGXDFYFZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 593.72, ALogP 8.2, HBA 7, HBD 2, PSA 64.52, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nc(-c3ccccc3)ns1)c1c(O)ccc(Cl)c12
InChIKey: HSGZCXRUTJNCBT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.17, ALogP 7.84, HBA 7, HBD 2, PSA 64.52, QED 0.26
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccccc3)o1)c1c(O)ccc(Cl)c12
InChIKey: DBCGTSSVFFASSE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 544.1, ALogP 7.37, HBA 7, HBD 2, PSA 77.66, QED 0.27