lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(-c4cncs4)cc23)c1
InChIKey: CZTGOQSKCZVGPO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 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 = 2840 nM (pChEMBL 5.550000190734863)
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([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 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 = 1800 nM (pChEMBL 5.75)
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 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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 420.45, ALogP 2.86, HBA 5, HBD 1, PSA 92.78, QED 0.66
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 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 = 2290 nM (pChEMBL 5.639999866485596)
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 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 = 1720 nM (pChEMBL 5.760000228881836)
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 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 = 3860 nM (pChEMBL 5.409999847412109)
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 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 = 7880 nM (pChEMBL 5.099999904632568)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 > 30200 nM (pChEMBL 4.519999980926514)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 > 30200 nM (pChEMBL 4.519999980926514)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
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), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.51, ALogP 3.86, HBA 6, HBD 2, PSA 79.8, QED 0.7
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: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha
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): 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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory activity of the compounds of the present invention against in vitro protein kinases using isotope labeling (labeled gamma phosphate groups on ATP). Kinase inhibition profiles were determined using KinaseProfiler services provided by Euro fins, and ATP concentrations used are the Km of corresponding kinases. In this study, we examined Abl (T315I) (h), ALK (h), ARK5 (h), Axl (h), Blk (h), Bmx (h), BTK (h), B-Raf (H), ckit (h), cSRC (h), CDK7, CHK1 (h), c-RAF (h), DDR2 (h), EGFR (h), EphA1 (h), EphA2 (h), EphA8 (h (H), FGF (h), Ft (h), Ft (h), F (h), F (h), Ft (h), Hb (h), ErbB2 (h), FAK (h) (H), JK3 (h), IKKalpha (h), IKKbeta (h), Itk (h), JAK3 (h), JNK11 (h), KDR (h), Lyn (h), MAPK1 (h), MEK1 (h (H), PKA (h), PKB [alpha](h), PKB [beta] (h), PKC [alpha] (h), Ret (H), RIPK2 (h), Src (1-530) (h), TAK1 (h), TBK1 (h), Tec (h) activated, Tie2 (h), TrkA (h), ULK3 (h) Yes (h), PI3 Kinase a (h) and other kinase in vitro inhibitory activity. The kinase inhibitory activity of the test compound is expressed as IC50 (half inhibitory concentration) or the inhibitory rate of the test compound at a concentration of 10 ??M for kinase activity. IC50 values can be obtained by calculating the inhibition rate of the kinase activity by the test compound at a series of different concentrations. The assay was as follows: In a reaction tube, the buffer (8 mM MOPS, pH 7.0, 0.2 mM EDTA, 10 mM MnCl2), the kinase to be tested (5-10 mU), the substrate to be tested kinase, 10 mM acetic acid Magnesium and gamma 33P-ATP solutions, as well as different concentrations of the test compound. MgATP was then added to the reaction to initiate the enzymatic reaction and incubated at room temperature for 40 minutes. The reaction was finally quenched with 5 ul of 3% phosphate buffer and 10 uL of the reaction solution was titrated onto a filtermat A membrane, washed three times with 75 mM phosphate solution for 5 minutes each, and washed again with methanol. Finally, the filtermat A film is dried and scintigraphized, and the size of the scintillation count reflects the degree to which the substrate is phosphorylated, thereby demonstrating that the kinase activity is inhibited. Among them, the percentage of the remaining active protein=the active protein of the experimental group the active protein of the control group 100%.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 685.75, ALogP 4.48, HBA 9, HBD 2, PSA 125.51, QED 0.22
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: 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 = 0.57 nM (pChEMBL 9.239999771118164)
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: Agonist activity at human GLP-1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
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: Agonist activity at human GLP-1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1488.68
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCC(=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: UAWQOJPPXFIHFG-PQGZZJJASA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1502.71
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCCNC(=O)C[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: ULAUBRZEDRJBPS-LZDGYXANSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1474.66
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCCNC(=O)CC[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: RCRNNEUQBTTZGH-IEEDBFOLSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1488.68
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]2CSSC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: KDRCAHUBNIAWGX-CBRLISLCSA-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1483.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)NC(=O)C23c2ccccc2-c2ccccc23)cc1
InChIKey: QTPXQCXENAOLDX-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.45, ALogP 2.86, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C1NC(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UDNWTBGZZKWBQB-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 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 440.48, ALogP 4, HBA 4, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3C(=O)NC(=O)C34c3ccccc3-c3ccccc34)ccc21
InChIKey: WZALTAUXOYNIPC-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 520.52, ALogP 3.63, HBA 6, HBD 1, PSA 117.69, QED 0.36
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]2CSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: KDRCAHUBNIAWGX-HUKZQLBGSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1483.67
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]2CCSSC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: RUKQSCLVTYXPKC-GTZUEQJBSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1497.69
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]2CCSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: RUKQSCLVTYXPKC-CRPFYVNLSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1497.69
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]2CSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XDGIQCPEDBKPQF-ORNBABENSA-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1497.69
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]2CSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XDGIQCPEDBKPQF-CRPFYVNLSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1497.69
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]2CCSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XBXJZPJRHLDPHP-KCPNNARTSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1511.72
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]2CCSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XBXJZPJRHLDPHP-TVNBJCEBSA-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 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1511.72
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]2CCSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XBXJZPJRHLDPHP-NYPOAQQXSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1511.72
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]2CCSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XBXJZPJRHLDPHP-FCCDPDDGSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1511.72
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](Cc2ccc(O)c(I)c2)C(N)=O)cc1
InChIKey: BDLRTNRNLOVFJY-SYJSCWGBSA-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 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 1579.44
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCS(=O)(=O)C4)c3)n[nH]c2C1
InChIKey: GQHAHPQLCBBLDS-IVAFLUGOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.6, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.6