lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIKey: AXRCXUFFPRZXER-AJTFRIOCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.64, ALogP 4.3, HBA 4, HBD 1, PSA 60.82, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: ODGLLEQMXCBDJJ-FUFSCUOVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.68, ALogP 4.83, HBA 4, HBD 1, PSA 60.82, QED 0.52
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: OQNANQNEGMGLHS-FYBSXPHGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.71, ALogP 5.22, HBA 4, HBD 1, PSA 60.82, QED 0.49
Compound (SMILES): CN1CCN(CCn2cc3c4c(cccc42)C2=C[C@@H](C(=O)N4CCCC4)CN(C(=O)Nc4ccccc4)[C@@H]2C3)CC1
InChIKey: VZOONFQHHAHGLM-FYBSXPHGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.72, ALogP 3.98, HBA 5, HBD 1, PSA 64.06, QED 0.52
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCOCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: IKHKEYNSXLJAKJ-FUFSCUOVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.68, ALogP 4.07, HBA 5, HBD 1, PSA 70.05, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ZNLCRBCFRLCIFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: NITQLIXLGAITMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.97, ALogP 4.92, HBA 7, HBD 1, PSA 84.65, QED 0.44
Compound (SMILES): COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: GOPIWDNWGISYQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.93, ALogP 4.66, HBA 7, HBD 2, PSA 76.37, QED 0.48
Compound (SMILES): COc1cc(N2CCNC(=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: MMJIWYMCQKGGQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 449.9, ALogP 3.13, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): COc1cc(N2CCCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RAERRSSVTUGVTR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491.98, ALogP 4.26, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RNGFVIWQFGXUID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.97, ALogP 4.59, HBA 8, HBD 1, PSA 93.88, QED 0.42
Compound (SMILES): COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: DVNORHCAMSIRBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 450.93, ALogP 4.33, HBA 8, HBD 2, PSA 85.6, QED 0.45
Compound (SMILES): COc1cc(OC2CN(C(C)=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: HNUMAQXJLHNFCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 464.91, ALogP 3.81, HBA 8, HBD 1, PSA 93.88, QED 0.46
Compound (SMILES): COc1cc(OC2CNC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: VUOFCNLYVCPXKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.88, ALogP 3.55, HBA 8, HBD 2, PSA 85.6, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RRYPNJCEIBUACP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 436.9, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.51
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: NXQPJQJTOHVJDX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 450.93, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.47
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: XLQYDTARIGTHOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.91, ALogP 3.67, HBA 8, HBD 1, PSA 93.88, QED 0.48
Compound (SMILES): COc1cc(CC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: SNUYAPYTXROTFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.94, ALogP 3.6, HBA 8, HBD 1, PSA 93.88, QED 0.45
Compound (SMILES): COc1cc(C(CO)CO)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: IYWMYJHOIKQQFA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 425.88, ALogP 3.27, HBA 8, HBD 3, PSA 104.8, QED 0.42
Compound (SMILES): COc1cc(N2CC3CNCC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: PGKJSVHLRWKLSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 477.96, ALogP 3.37, HBA 9, HBD 2, PSA 88.84, QED 0.45
Compound (SMILES): COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: BNYVDZKAMFHMIE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.01, ALogP 3.08, HBA 10, HBD 2, PSA 100.28, QED 0.38
Compound (SMILES): COc1cc(N2CC3COCC(C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: LYHJDICGPZUYSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.96, ALogP 3.37, HBA 9, HBD 2, PSA 88.84, QED 0.45
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: WDDCSCYJPKDFON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 435.92, ALogP 3.61, HBA 8, HBD 2, PSA 79.61, QED 0.5
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: JEFFNXSQZCCYRI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 479.97, ALogP 3.31, HBA 9, HBD 2, PSA 91.05, QED 0.42
Compound (SMILES): COc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: KUSDVYURZLMGDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 521.03, ALogP 3.41, HBA 9, HBD 1, PSA 91.13, QED 0.4
Compound (SMILES): COc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: UCAMAKXQBMFBLP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 542.07, ALogP 3.36, HBA 10, HBD 1, PSA 104.96, QED 0.36
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ITFNJBROEOCSOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 514.01, ALogP 3.28, HBA 9, HBD 1, PSA 104.96, QED 0.42
Compound (SMILES): COC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1
InChIKey: ITFHIAOKCYYBNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 493.96, ALogP 4.09, HBA 9, HBD 1, PSA 97.12, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(N)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: AFEDHDLLXVXFNK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 478.94, ALogP 3.4, HBA 8, HBD 2, PSA 113.91, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: KJIIHQMAERQPHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507, ALogP 4, HBA 8, HBD 1, PSA 91.13, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: IWQGPODHFRYDTL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.96, ALogP 2.84, HBA 9, HBD 2, PSA 108.12, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@H](C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RYSJYSNSALLKRM-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 507.98, ALogP 3.23, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@@H](C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RYSJYSNSALLKRM-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 507.98, ALogP 3.23, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(=O)CN)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: YCVCMJDYPSNZTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.97, ALogP 2.8, HBA 9, HBD 2, PSA 113.91, QED 0.42
Compound (SMILES): CNCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1
InChIKey: GDOFSSKHUKPELW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 507, ALogP 3.06, HBA 9, HBD 2, PSA 99.92, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RBHXOMJETACHEF-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 507, ALogP 3.19, HBA 9, HBD 2, PSA 113.91, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RBHXOMJETACHEF-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 507, ALogP 3.19, HBA 9, HBD 2, PSA 113.91, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ZLAQCBNGRIXMFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): COc1ccc(N2CCNCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: SULXDXZNCPQTOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 435.92, ALogP 3.61, HBA 8, HBD 2, PSA 79.61, QED 0.5
Compound (SMILES): COc1ccc(N2CCOCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ORHPKBJEHAMSFA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.9, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCOCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: VJZZBIGBOAIJJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.91, ALogP 3.67, HBA 8, HBD 1, PSA 93.88, QED 0.48
Compound (SMILES): O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12
InChIKey: LSQFFRJLLOWWOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.48, ALogP 4.16, HBA 5, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1
InChIKey: KIXOBYUEJWGOEY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.52, ALogP 4.17, HBA 5, HBD 3, PSA 107.71, QED 0.39
Compound (SMILES): O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12
InChIKey: VBVQRWCLJVUBMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.46, ALogP 3.48, HBA 5, HBD 2, PSA 74.01, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc2c1=O
InChIKey: WVLBSRCGDXMGGV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.51, ALogP 4.17, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): COc1ncc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12
InChIKey: RELLACPMNKFOEB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.51, ALogP 4.87, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1
InChIKey: QTMWRIBZHAYRNM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.37, ALogP 4.33, HBA 4, HBD 1, PSA 69.54, QED 0.59
Compound (SMILES): O=c1[nH]cc(-c2ccc3c(c2)OCCO3)c2sc(-c3ccncc3)cc12
InChIKey: ZPWUMOCCPBUNND-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.41, ALogP 4.09, HBA 5, HBD 1, PSA 64.21, QED 0.58
Compound (SMILES): N#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1
InChIKey: PIVLHBNDKATOGM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.41, ALogP 4.38, HBA 4, HBD 1, PSA 69.54, QED 0.6
Compound (SMILES): O=c1[nH]cc(-c2cccc(Cl)n2)c2sc(-c3ccncc3)cc12
InChIKey: XLLVPOMMEDHXJQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.81, ALogP 4.37, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: HRLAEVMLTWVMMY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 335.41, ALogP 4.25, HBA 5, HBD 1, PSA 69.54, QED 0.6
Compound (SMILES): COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: OLSJFKRZJSIFMG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.43, ALogP 4.47, HBA 4, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): CCOc1ccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)cn1
InChIKey: QNFNNVQKMNFIAM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 349.42, ALogP 4.11, HBA 5, HBD 1, PSA 67.87, QED 0.6
Compound (SMILES): COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: WEPVISFEMWVLFZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.39, ALogP 4.47, HBA 4, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: ZFDGLPAZDWZCFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.45, ALogP 4.02, HBA 4, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12
InChIKey: ZFBKXLJPSOHGSJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.42, ALogP 4.87, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CSc1nn(-c2cccc(F)c2)c2cc(C3=CCNCC3)ccc12
InChIKey: BHFXIDWQKHRXDC-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.44, ALogP 4.26, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CSc1nn(-c2cccc(C)c2)c2cc(C3=CCNCC3)ccc12
InChIKey: NOQBAUMSUUEQPE-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 335.48, ALogP 4.43, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CSc1nn(-c2ccc(C)cc2)c2cc(C3=CCNCC3)ccc12
InChIKey: SESDCSYISZDSGQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.48, ALogP 4.43, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CC4CNCC4C3)ccc12
InChIKey: JRGJWNYNELQBIY-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 332.45, ALogP 3.24, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nccc(-c2cnc3ccccn23)n1
InChIKey: TVELTFUDLWTOQQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 443.51, ALogP 3.21, HBA 8, HBD 1, PSA 87.89, QED 0.51
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(-c2cnc3ccccn23)n1
InChIKey: YBJHTHAFJHFCAF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.5, ALogP 3.35, HBA 8, HBD 1, PSA 87.89, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Br)c(-c2cnc3ccccn23)n1
InChIKey: UBHVSGGXYKHEIW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.41, ALogP 3.97, HBA 8, HBD 1, PSA 87.89, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C)c(-c2cnc3ccccn23)n1
InChIKey: HXLFOHIDCPNVHE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 457.54, ALogP 3.52, HBA 8, HBD 1, PSA 87.89, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnc3ccccn23)n1
InChIKey: JSPJZRZQPACRSQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 511.51, ALogP 4.23, HBA 8, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(OC)c(-c2cnc3ccccn23)n1
InChIKey: SVCOVGATBWDHBS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.54, ALogP 3.22, HBA 9, HBD 1, PSA 97.12, QED 0.46
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C#N)c(-c2cnc3ccccn23)n1
InChIKey: YBSJMSSCZQIUNY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.52, ALogP 3.08, HBA 9, HBD 1, PSA 111.68, QED 0.48
Compound (SMILES): N=C(N)NCCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BLGLANVTAVMSKF-PKTZIBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 570.72, ALogP 0.72, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: SNQBIXDKXMCXGQ-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 585.73, ALogP 2.19, HBA 7, HBD 4, PSA 171.75, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: LCMZZAYNITZFAI-PKTZIBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 528.68, ALogP 1.2, HBA 6, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(c3ncccn3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: COCOPACOCDNRAM-IZLXSDGUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 675.82, ALogP 0.99, HBA 9, HBD 4, PSA 194.78, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ODAGEWXXQNKGPN-ZWXJPIIXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 731.88, ALogP 2.33, HBA 8, HBD 4, PSA 195.3, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: VMWSTSFZJLCRPU-RPBOFIJWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 597.74, ALogP 0.28, HBA 7, HBD 5, PSA 177.79, QED 0.17
Compound (SMILES): CCC(NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: HTOGBQJUJBBWIE-BPGUCPLFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 501.66, ALogP 1.16, HBA 6, HBD 7, PSA 187.04, QED 0.11
Compound (SMILES): CCC[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: PXVSKSKOTDZVPH-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 515.68, ALogP 1.55, HBA 6, HBD 7, PSA 187.04, QED 0.1
Compound (SMILES): CC(C)[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: PAHLSHHSYZMZRN-YADHBBJMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.68, ALogP 1.41, HBA 6, HBD 7, PSA 187.04, QED 0.11
Compound (SMILES): C[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: URPPDOVITGWCNB-OXJNMPFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.63, ALogP 0.77, HBA 6, HBD 7, PSA 187.04, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CO)NCc1ccc(C(=N)N)cc1
InChIKey: AKONMZDZNATZKC-UXHICEINSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 503.63, ALogP -0.26, HBA 7, HBD 8, PSA 207.27, QED 0.09
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: NKXTXFLPVZGEII-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant wild type thrombin expressed in BHK cells assessed as spectrozyme TH hydrolysis after 10 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 578.55, ALogP 4.62, HBA 12, HBD 1, PSA 170.17, QED 0.19
Compound (SMILES): COC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OC)cc12.[Na+]
InChIKey: MTDAROGUSJQWJD-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 550.49, ALogP 3.84, HBA 12, HBD 1, PSA 170.17, QED 0.24
Compound (SMILES): N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIKey: NASCAWUSOSJBJH-GOSISDBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using rhodamine as substrate after 1 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.85, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1
InChIKey: JFWNERIMAUEHNN-MRXNPFEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using rhodamine as substrate after 1 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.23, ALogP 3.41, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCBr)cc21
InChIKey: FTQGQQTVNLOEQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 388.35, ALogP 6.89, HBA 2, HBD 0, PSA 14.16, QED 0.29
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCC(=O)O)cc21
InChIKey: AKIKTRPNRVIETL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21
InChIKey: DTTUKIWTBFYLBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 415.53, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21
InChIKey: WOKBDCPDAYMRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 393.48, ALogP 5.86, HBA 5, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21
InChIKey: JDWJVCURCAJIMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.5, ALogP 5.43, HBA 4, HBD 2, PSA 63.49, QED 0.48
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)C(Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21
InChIKey: ATPDEEMKNFGJNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 616.76, ALogP 8.69, HBA 6, HBD 1, PSA 73.16, QED 0.13
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN)cc21
InChIKey: NXFCTESXAUURMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.5, ALogP 5.49, HBA 3, HBD 1, PSA 40.18, QED 0.5
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21
InChIKey: XPLJUTKGHJXIFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): Clc1cccc2c(/C=C/c3cccnc3)c[nH]c12
InChIKey: IVKXDSVPJPLQDR-VOTSOKGWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human purified TDO assessed as initial rate of L-Trp oxidation at 100 uM of substrate concentration
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Fc1ccc2c(/C=C/c3nnn[nH]3)c[nH]c2c1
InChIKey: JDBSZVDIUIRSDG-DAFODLJHSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 229.22, ALogP 1.99, HBA 3, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2cscc21)C(=O)O
InChIKey: NDLMMSHJCJLPSY-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3)c2s1
InChIKey: HZLLPPSEGLYDSB-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3Cl)c2s1
InChIKey: OSNANICDBBZIMG-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: PEVWKBRNDRRBCW-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.52, ALogP 4.18, HBA 7, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCC[S+]([O-])CCCNCCc3cccc(Cl)c3)c2s1
InChIKey: HOMVMHUTJCEUHF-LSJBEEMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 498.07, ALogP 2.54, HBA 7, HBD 5, PSA 120.44, QED 0.18
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOCCCNCCc3cccc(Cl)c3)c2s1
InChIKey: SWIWUIRVOIOIIY-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466, ALogP 2.81, HBA 7, HBD 5, PSA 106.61, QED 0.25
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3cccc(Cl)c3)c2s1
InChIKey: JNRWMDWBIFENSQ-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3ccccc3Cl)c2s1
InChIKey: GVHLBPYEIBTYRR-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: VSVCCWQJHSJDMV-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.52, ALogP 4.18, HBA 7, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3)c2s1
InChIKey: CQRZBEVGLZUXHH-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466, ALogP 2.81, HBA 7, HBD 5, PSA 106.61, QED 0.25
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: OOXNTGSMQFBSGF-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.45, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.23
Compound (SMILES): CN(CCOCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)CCc1ccccc1
InChIKey: AJVZNDDUZGAVJT-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.59, ALogP 2.5, HBA 7, HBD 4, PSA 97.82, QED 0.3
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O
InChIKey: SEHVRKPXIDOTRX-QQDDVHTNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 648.71, ALogP 8.26, HBA 9, HBD 7, PSA 171.82, QED 0.07
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: AEUDFMRQSRTMSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: KJUCPVIVNLPLEE-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Inhibition of ACTR-2B
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIKey: XECPAIJNBXCOBO-MMPJQOAZSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formation after 30 mins by spectrophotometric method
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 192.12, ALogP -2.92, HBA 6, HBD 4, PSA 124.29, QED 0.35
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O.Cl
InChIKey: YGLIKELHOXHWBG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat spleen incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 379.46, ALogP 2.65, HBA 5, HBD 2, PSA 100.34, QED 0.66
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DLTVVRXWOBVXKR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: WWYBLKJQTZEQJI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: MNTCOTRECJTQGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22