lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: QTPNZZJIUZTFRK-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 304.38, ALogP 4.5, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1Cl
InChIKey: QMUKXFROXCOBER-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 356.81, ALogP 5.29, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): Clc1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: NMBAKNSXUASOOK-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.82, ALogP 5.15, HBA 5, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(-c4cncs4)cc23)c1
InChIKey: CZTGOQSKCZVGPO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.82, ALogP 5.15, HBA 5, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccccc1Nc1ncnc2ccc(-c3cncs3)cc12
InChIKey: VZSUHMSVIQXXMK-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.82, ALogP 5.15, HBA 5, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: DZNPBSFQHHTVEI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.37, ALogP 4.64, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Fc1cccc(Nc2ncnc3ccc(-c4cncs4)cc23)c1
InChIKey: XUKGFHFFJJOKKL-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.37, ALogP 4.64, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Fc1ccccc1Nc1ncnc2ccc(-c3cncs3)cc12
InChIKey: FHCMCSXXDOVYLW-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 322.37, ALogP 4.64, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Cc1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: MOKKZCCTNRQAHN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 318.41, ALogP 4.81, HBA 5, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(-c4cncs4)cc23)c1
InChIKey: JWTNGHSTZHXTEI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.41, ALogP 4.81, HBA 5, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Cc1ccccc1Nc1ncnc2ccc(-c3cncs3)cc12
InChIKey: YNCGIHNGHPENEQ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 318.41, ALogP 4.81, HBA 5, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3ccc(-c4cncs4)cc23)c1
InChIKey: GDJPSUNLWNVYIH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 372.38, ALogP 5.52, HBA 5, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: PHNISBVYCVYISH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.46, ALogP 3.14, HBA 7, HBD 2, PSA 110.86, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: KYBPXBQXLVGFOP-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.49, ALogP 3.87, HBA 7, HBD 2, PSA 96.87, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2ncnc3ccc(-c4cncs4)cc23)c1
InChIKey: XMZBWFLDXDKJSK-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.47, ALogP 3.9, HBA 7, HBD 1, PSA 84.84, QED 0.58
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: SBFSSKKJPPYCSR-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 347.4, ALogP 3.6, HBA 6, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): c1nc(Nc2ccc(-c3cnco3)cc2)c2cc(-c3cncs3)ccc2n1
InChIKey: IDGSKYUWGRYWPT-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.43, ALogP 5.15, HBA 7, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): c1cn(-c2ccc(Nc3ncnc4ccc(-c5cncs5)cc34)cc2)cn1
InChIKey: JQZFVAWTPLKKSF-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.44, ALogP 4.68, HBA 7, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): O=C1CCCN1c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: JSPUEGWBSKAOJC-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.47, ALogP 4.62, HBA 6, HBD 1, PSA 71.01, QED 0.55
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)nc1
InChIKey: ONQZZRQBNMKTST-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 305.37, ALogP 3.89, HBA 6, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): c1cncc(Nc2ncnc3ccc(-c4cncs4)cc23)c1
InChIKey: GZYBMNSSZHWNFF-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 305.37, ALogP 3.89, HBA 6, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): c1cc(Nc2ncnc3ccc(-c4cncs4)cc23)ccn1
InChIKey: QZSMIFYJVNGNEY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 305.37, ALogP 3.89, HBA 6, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): c1nc(NC2CC2)c2cc(-c3cncs3)ccc2n1
InChIKey: RZRYAHXQLVPLIH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 268.35, ALogP 3.33, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): c1nc(NC2CCC2)c2cc(-c3cncs3)ccc2n1
InChIKey: VDOCAIOXRHMIFP-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 282.37, ALogP 3.72, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): c1nc(NC2CCCC2)c2cc(-c3cncs3)ccc2n1
InChIKey: UIVBIWLDRWZDHF-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.4, ALogP 4.11, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): c1nc(NC2CCCCC2)c2cc(-c3cncs3)ccc2n1
InChIKey: MFSSHCDVFJPDHJ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.43, ALogP 4.5, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): c1nc(NC2CCOC2)c2cc(-c3cncs3)ccc2n1
InChIKey: VOXXOUBHHMGKFF-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 298.37, ALogP 2.95, HBA 6, HBD 1, PSA 59.93, QED 0.81
Compound (SMILES): c1nc(NC2CCOCC2)c2cc(-c3cncs3)ccc2n1
InChIKey: ODGOHANETZJRIS-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 312.4, ALogP 3.34, HBA 6, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): Cc1cccc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)n1
InChIKey: CJFPRBWRDWEOGW-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cc1ccc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)nc1
InChIKey: XVUMOUNNIKYABN-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: WKEQQLYEZQNSSQ-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cc1cccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: RFMRGEGEHMGZBG-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 4756 nM (pChEMBL 5.320000171661377)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: UWUSTDOJYDMOBR-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.42, ALogP 2.73, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: OOSOTHZPRICYEI-SJLPKXTDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 391.48, ALogP 3.3, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: MMBLBOMQIGMVAC-GDBMZVCRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 431.42, ALogP 3.75, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): C#Cc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: URCQWWILEOHAJO-SJLPKXTDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.44, ALogP 2.72, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: FOEWIXNBXKVERV-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.43, ALogP 2.61, HBA 7, HBD 0, PSA 96.93, QED 0.68
Compound (SMILES): COC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: YICJBMYJMAZRCL-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 421.46, ALogP 2.52, HBA 8, HBD 0, PSA 99.44, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C(=O)N(C)C)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: RGMSPAFXQHLMAA-SJLPKXTDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 2.44, HBA 7, HBD 0, PSA 93.45, QED 0.61
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: WRDCSAACCFMQJN-GDBMZVCRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.41, ALogP 2.87, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(Cl)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: WIDCOPZQOQTJEQ-GDBMZVCRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 397.87, ALogP 3.39, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(Br)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: WIBUVWKPGPLBOZ-GDBMZVCRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.32, ALogP 3.5, HBA 6, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(I)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: DGGVZEGNYMJZDB-GDBMZVCRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 489.32, ALogP 3.34, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): COc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: ISAMJDYFGZTWHZ-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.45, ALogP 2.74, HBA 7, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): CSc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: GVNLLQCJDVUODJ-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.52, ALogP 3.46, HBA 7, HBD 0, PSA 73.14, QED 0.6
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(S(C)(=O)=O)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: HXUVCKMYJKRPQK-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.51, ALogP 2.14, HBA 8, HBD 0, PSA 107.28, QED 0.6
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(N(C)C)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: IFFOVKWHONLMNH-SJLPKXTDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.49, ALogP 2.8, HBA 7, HBD 0, PSA 76.38, QED 0.65
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(-c3ccccc3)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: PDBSVYYBSKJJSG-DENIHFKCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.52, ALogP 4.4, HBA 6, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): Cc1nc(-c2ccccc2C(=O)N2C[C@H](Oc3cc(C#N)ccn3)CC[C@H]2C)no1
InChIKey: DZHWCPHUSBPNJT-RHSMWYFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 403.44, ALogP 3.38, HBA 7, HBD 0, PSA 105.14, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-c1ncccn1
InChIKey: MMRBNOXAAQLWLU-SJLPKXTDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 399.45, ALogP 3.48, HBA 6, HBD 0, PSA 92, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
InChIKey: KDORUZKGOZBYLX-GDBMZVCRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 2.81, HBA 6, HBD 0, PSA 92.52, QED 0.76
Compound (SMILES): CCOC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
InChIKey: RHDOVXNUSNLNKN-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.44, ALogP 3.2, HBA 6, HBD 0, PSA 92.52, QED 0.72
Compound (SMILES): CC(C)OC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
InChIKey: XMPQSDXQWBEHBP-SJLPKXTDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.47, ALogP 3.59, HBA 6, HBD 0, PSA 92.52, QED 0.7
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1OC(F)F
InChIKey: JCDJUPCHHNRGJF-UKRRQHHQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 3.63, HBA 5, HBD 0, PSA 75.45, QED 0.78
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1CC(F)(F)F
InChIKey: WPGDMZIDTJHBQV-RHSMWYFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.4, ALogP 4.13, HBA 4, HBD 0, PSA 66.22, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)NC3(C2=O)c2ccccc2-c2ccccc23)cc1
InChIKey: AHFHQKJSBFLHCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.45, ALogP 3.16, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): O=C1NC2(C(=O)N1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1-c1ccccc12
InChIKey: RWHDRHNGMXUMDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 in calf lenses using DL-glyceraldehyde as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.87, ALogP 3.5, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): O=C1NC2(C(=O)N1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1-c1ccccc12
InChIKey: XQBCKMANTYFHKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 in calf lenses using DL-glyceraldehyde as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 469.32, ALogP 3.61, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): O=C1NC2(C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1-c1ccccc12
InChIKey: DELBJUIUKATQKJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 435.42, ALogP 2.76, HBA 6, HBD 1, PSA 126.69, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)NC3(C2=O)c2ccccc2-c2ccccc23)cc1
InChIKey: AYFJQHIOIIQDOY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 420.45, ALogP 2.86, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3C(=O)NC4(C3=O)c3ccccc3-c3ccccc34)ccc21
InChIKey: IVVSZISTSPYROV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 in calf lenses using DL-glyceraldehyde as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 520.52, ALogP 3.63, HBA 6, HBD 1, PSA 117.69, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)NC(=O)C23c2ccccc2-c2ccccc23)cc1
InChIKey: VZYLKFDBXMOFFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 404.45, ALogP 3.16, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): O=C1NC(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WZAFKPZMVYOHAB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.87, ALogP 3.5, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): O=C1NC(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: ZQGSQRNAIRKRMR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 469.32, ALogP 3.61, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): O=C1NC(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KZDVVGQPKDQRMT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 435.42, ALogP 2.76, HBA 6, HBD 1, PSA 126.69, QED 0.38
Compound (SMILES): c1nc(NC2CCCOC2)c2cc(-c3cncs3)ccc2n1
InChIKey: ZPHDUUDYARVFOB-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 312.4, ALogP 3.34, HBA 6, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): c1nc(NC2CCNCC2)c2cc(-c3cncs3)ccc2n1
InChIKey: QBRDVXLJTSSKHA-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 311.41, ALogP 2.92, HBA 6, HBD 2, PSA 62.73, QED 0.78
Compound (SMILES): c1nc(NC2CCCNC2)c2cc(-c3cncs3)ccc2n1
InChIKey: BKBGRHJKORKCFW-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 311.41, ALogP 2.92, HBA 6, HBD 2, PSA 62.73, QED 0.78
Compound (SMILES): NC(=O)N1CCC(Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: ZWGQYCJBHPXEPF-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.44, ALogP 2.71, HBA 6, HBD 2, PSA 97.03, QED 0.75
Compound (SMILES): O=S1(=O)CCC(Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: HNDMAVYDWZHBTK-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 360.46, ALogP 2.74, HBA 7, HBD 1, PSA 84.84, QED 0.77
Compound (SMILES): CC1CCC(Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: DMFWZMBVUGWLCQ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.45, ALogP 4.74, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): C[C@H]1CCCC[C@@H]1Nc1ncnc2ccc(-c3cncs3)cc12
InChIKey: LVSOXTLPGDTVEC-WFASDCNBSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.45, ALogP 4.74, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Nc1ncnc2ccc(-c3cncs3)cc12
InChIKey: LVSOXTLPGDTVEC-DOMZBBRYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.45, ALogP 4.74, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): CC1CCCC(Nc2ncnc3ccc(-c4cncs4)cc23)C1
InChIKey: XONPLHPMAURMJL-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.45, ALogP 4.74, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): OC1CCC(Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: HMWAKSCAHPAVEE-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 326.43, ALogP 3.47, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): NC(=O)[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: WJIVDQUOECKURQ-AULYBMBSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.45, ALogP 3.21, HBA 6, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1CCC[C@@H](Nc2ncnc3ccc(-c4cncs4)cc23)C1
InChIKey: UPPIWUSHSPAOJF-CHWSQXEVSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.45, ALogP 3.21, HBA 6, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): CCNC(=O)[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: CDXXZIOUJHVQMO-CTYIDZIISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.51, ALogP 3.86, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: ZUHZYTLWIPYSSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.65, ALogP 4.72, HBA 8, HBD 2, PSA 105.2, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: ICPGJSFGSFYQOD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.66, ALogP 3.7, HBA 8, HBD 2, PSA 105.2, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: AZKYLVGIAQHQKM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.1, ALogP 4.35, HBA 8, HBD 2, PSA 105.2, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Br)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: UDGQUVGLPIAHQM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 601.55, ALogP 4.46, HBA 8, HBD 2, PSA 105.2, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: IDJXREXOYFHVMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.48, ALogP 4.97, HBA 6, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: RDUSBVLMZIUYDU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 577.61, ALogP 4.8, HBA 8, HBD 2, PSA 111.19, QED 0.33
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4nn(C(C)C)c5ncnc(N)c45)c3)cc2C(F)(F)F)CC1
InChIKey: PBKLDPNZXURLIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.68, ALogP 5.11, HBA 8, HBD 2, PSA 105.2, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: XQHHFQYORJNANG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.68, ALogP 4.08, HBA 9, HBD 3, PSA 125.43, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C)c2ncnc(N)c12
InChIKey: JPOSZHLAYKQNKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.6, ALogP 3.67, HBA 8, HBD 2, PSA 105.2, QED 0.37
Compound (SMILES): CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21
InChIKey: BNRXMSGHPVYSDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.63, ALogP 4.16, HBA 8, HBD 2, PSA 105.2, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCC2)c2ncnc(N)c12
InChIKey: CWEOEBZJBKISJK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 602.67, ALogP 4.86, HBA 8, HBD 2, PSA 105.2, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCCC2)c2ncnc(N)c12
InChIKey: LNLJMGHNVYZKPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 616.69, ALogP 5.25, HBA 8, HBD 2, PSA 105.2, QED 0.3
Compound (SMILES): COCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21
InChIKey: HBWMVDXHJKMGOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.63, ALogP 3.74, HBA 9, HBD 2, PSA 114.43, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CCOC2)c2ncnc(N)c12
InChIKey: APIIKJARZNSPGO-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 618.66, ALogP 4.1, HBA 9, HBD 2, PSA 114.43, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn([C@@H]2CCOC2)c2ncnc(N)c12
InChIKey: APIIKJARZNSPGO-RUZDIDTESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 618.66, ALogP 4.1, HBA 9, HBD 2, PSA 114.43, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCNCC2)c2ncnc(N)c12
InChIKey: MFXDORGYVDKPEF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 631.71, ALogP 4.06, HBA 9, HBD 3, PSA 117.23, QED 0.28
Compound (SMILES): C=CC(=O)N1CCC(n2nc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c3c(N)ncnc32)CC1
InChIKey: VRCBGBBYFHLJRE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 685.75, ALogP 4.48, HBA 9, HBD 2, PSA 125.51, QED 0.22
Compound (SMILES): CCn1nc(C#Cc2cccc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: MGTVBXUURBPCIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.6, ALogP 3.85, HBA 8, HBD 2, PSA 105.2, QED 0.36
Compound (SMILES): CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2Cl)c2c(N)ncnc21
InChIKey: VIFSTQNHUCLOTF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 597.05, ALogP 4.5, HBA 8, HBD 2, PSA 105.2, QED 0.33
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(CC)c2ncnc(N)c12
InChIKey: VWLAOVCCEFTHMU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 590.65, ALogP 4.41, HBA 8, HBD 2, PSA 105.2, QED 0.32
Compound (SMILES): CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C(C)C)c2c(N)ncnc21
InChIKey: KPDOOLFTFMRRNJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 604.68, ALogP 4.97, HBA 8, HBD 2, PSA 105.2, QED 0.3
Compound (SMILES): CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2OC)c2c(N)ncnc21
InChIKey: KORRLYCJORHYLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 592.63, ALogP 3.86, HBA 9, HBD 2, PSA 114.43, QED 0.32
Compound (SMILES): CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2O)c2c(N)ncnc21
InChIKey: FHELRYVFGKYWGY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 3191 nM (pChEMBL 5.5)
Descriptors: MW 578.6, ALogP 3.55, HBA 9, HBD 3, PSA 125.43, QED 0.31
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: FAEDWBOMMVBEBT-DFIVXTBNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1465.6
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: MXXAKDHPADLINM-LZDGYXANSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1474.66
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: LUZGMHJRWPLINR-IEEDBFOLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1488.68