lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZLGDGRLTDMLDDP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 461.43, ALogP 3.73, HBA 8, HBD 1, PSA 117.36, QED 0.34
Compound (SMILES): COc1ccc(CC2=C(c3ccc(C)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: OKZRQVZTVLKRLK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 416.47, ALogP 4.41, HBA 5, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(O)cc2)cc1
InChIKey: PICHQRVDTXJGHA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 432.43, ALogP 3.53, HBA 7, HBD 2, PSA 94.45, QED 0.6
Compound (SMILES): COc1cc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc(OC)c1OC
InChIKey: SHTFYWSWZGSFTJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: FIUSEJZZMQXDRM-NGURIHQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 449.64, ALogP 3.85, HBA 4, HBD 3, PSA 64.6, QED 0.63
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OC)c2OC)cc1
InChIKey: PVBMZCNYYKVYCL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OC)c2)cc1
InChIKey: YJGADOCQUFXVMH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)cc(OC)c2)cc1
InChIKey: DJUNTHAWPBMJGJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1
InChIKey: JOFLWUQNEHCQRX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc(OC)cc3OC)=C2Cc2ccccc2)cc1
InChIKey: IAUHCACBQAIBNK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cccc(OC)c3)=C2Cc2ccccc2)cc1
InChIKey: GVDXSUKFBRQDFV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.45, ALogP 4.1, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCCCC2)cc1
InChIKey: VZYMQNGHMAKWDO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.5, ALogP 4.94, HBA 6, HBD 1, PSA 74.22, QED 0.53
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: FZNWHURKGWXPCC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c(OC)c(OC)c3)=C2Cc2ccccc2)cc1
InChIKey: DNBPCNHUCLIRKO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.5, ALogP 4.12, HBA 7, HBD 1, PSA 83.45, QED 0.5
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)c(OC)c1
InChIKey: MAGGKBPCDJALCG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1OC
InChIKey: KFPPISQYQPSBMX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): COc1ccc2c(ccc3c2[nH]c2c4ccccc4nc(NCCCN(C)C)c32)c1
InChIKey: GDEUZHXVKFARAU-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Tested for inhibitory activity against Taq DNA polymerase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.51, ALogP 5.39, HBA 4, HBD 2, PSA 53.18, QED 0.38
Compound (SMILES): COc1ccc2ccc3c([nH]c4c5ccccc5nc(NCCN(C)C)c34)c2c1
InChIKey: GOCZKPDHVLYWBI-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Tested for inhibitory activity against Taq DNA polymerase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 5, HBA 4, HBD 2, PSA 53.18, QED 0.45
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: YLUYDFCTBUPYGJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 484.43, ALogP 4.84, HBA 6, HBD 1, PSA 74.22, QED 0.52
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)ccc2OC)cc1
InChIKey: CROFEMTXJUXGTE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: HLKMUFLREZOGEC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Concentration required to inhibit Lactobacillus casei derived Dihydrofolate reductase activity by 50%
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.47, ALogP 0.92, HBA 10, HBD 5, PSA 207.3, QED 0.28
Compound (SMILES): CSc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: BPTJMXBDLHQLJL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.5, ALogP 4.54, HBA 6, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCCC2)cc1
InChIKey: SXEVCCXWQGAXSQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.48, ALogP 4.55, HBA 6, HBD 1, PSA 74.22, QED 0.71
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIKey: WPTBYSWSMZEWGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 545.47, ALogP 5.57, HBA 4, HBD 1, PSA 35.94, QED 0.36
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)cc(OC)c3)=C2Cc2ccccc2)cc1
InChIKey: ZOSIIZNBOBYSGU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): Nc1nc(N)c2nc(CCSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: FXGBKUVTNNFJHR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Ability to inhibit Lactobacillus casei dihydrofolate reductase in vitro was determined
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.5, ALogP 0.97, HBA 10, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: JDCWQSVRRACVNZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 444.44, ALogP 3.6, HBA 7, HBD 1, PSA 91.29, QED 0.6
Compound (SMILES): O=C1OC(O)(c2ccc(C(=O)O)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: JMKSBTHBIHNXTG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 430.41, ALogP 3.51, HBA 6, HBD 2, PSA 102.29, QED 0.6
Compound (SMILES): COc1ccc(CC2=C(c3ccc(OC)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: JCPFQTABMZGRMJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): COc1cccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)c1
InChIKey: UEZAHMGOKOCCEP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 416.43, ALogP 3.82, HBA 6, HBD 1, PSA 74.22, QED 0.64
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: PSQUTAPWIOSUQU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 492.53, ALogP 5.49, HBA 6, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): Nc1nc(N)c2nc(COc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: OXQRBFXBEFIQLR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Concentration required to inhibit Lactobacillus casei derived Dihydrofolate reductase activity by 50%
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.4, ALogP 0.21, HBA 10, HBD 5, PSA 216.53, QED 0.3
Compound (SMILES): COc1ccc(C2OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: QJPSOSYPFXRAKF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 400.43, ALogP 4.72, HBA 5, HBD 0, PSA 53.99, QED 0.58
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1
InChIKey: BOXRUELCJUEBJH-FBQMUFCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity determined on Opioid receptor delta 1 in Guinea pig brain membranes using radioligand [3H]DADLE
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 438.61, ALogP 4.47, HBA 4, HBD 3, PSA 72.8, QED 0.57
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C
InChIKey: UTGRGVUJLJJKSH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.53, ALogP 4.16, HBA 9, HBD 1, PSA 101.91, QED 0.44
Compound (SMILES): COc1ccc2ccc3c([nH]c4c5ccccc5nc(NCCCN(C)C)c34)c2c1
InChIKey: PYEIRPIIHGYZAD-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Tested for inhibitory activity against Taq DNA polymerase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.51, ALogP 5.39, HBA 4, HBD 2, PSA 53.18, QED 0.38
Compound (SMILES): CCc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: FWUORMCJYYFPAJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 414.46, ALogP 4.38, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): O=C1OC(O)(c2ccc(OCc3ccccc3)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: JPQNTLPMEWVANT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 492.53, ALogP 5.39, HBA 6, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): O=C1OC(O)(c2ccc3c(c2)OCO3)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: XRNWLGYOIPZNLV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.41, ALogP 3.54, HBA 7, HBD 1, PSA 83.45, QED 0.63
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCC2)cc1
InChIKey: CTANMDRPZQDKDO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.45, ALogP 4.16, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3c2CCc2ccccc2C3=O)cc1
InChIKey: WDPRKEQNBXVDKN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 546.58, ALogP 5.15, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): COC(=O)c1cccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)c1
InChIKey: DUQFPDAAARLRLV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.47, ALogP 3.61, HBA 8, HBD 1, PSA 100.52, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: XTSAGPKOAVSKDU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.48, ALogP 4.6, HBA 6, HBD 1, PSA 74.22, QED 0.56
Compound (SMILES): COc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: LSQBMBUQIJTXOS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 430.46, ALogP 4.48, HBA 6, HBD 0, PSA 63.22, QED 0.54
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1C
InChIKey: PSZTVHNFWZCDLF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.48, ALogP 4.14, HBA 7, HBD 1, PSA 83.45, QED 0.55
Compound (SMILES): CCC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(OC)cc1
InChIKey: ZIQBXJIFQHHELM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.36, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.85
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccccc1
InChIKey: GOMFYDFQXWRAGC-MAFNXUKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound for opioid receptor delta 1 was determined using [3H]DADLE as radioligand from rat brain tissue
Measurement: Ki > 5051 nM (pChEMBL 5.296999931335449)
Descriptors: MW 422.61, ALogP 4.77, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)ccc3OC)=C2Cc2ccccc2)cc1
InChIKey: BDMQTGZMPJVDBO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: RRLFSIAYEBCALH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity against gonadotropin-releasing hormone receptor of rat
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.69, ALogP 5.98, HBA 3, HBD 3, PSA 73.99, QED 0.23
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-VMGNSXQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(CN4CCOCC4)c[nH]3)cc2)cc1OC
InChIKey: JLKZKTWIISMPBF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 496.61, ALogP 2.5, HBA 8, HBD 3, PSA 101.1, QED 0.31
Compound (SMILES): CCOCCNCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: FNAKPXHJPVVSGR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 387.51, ALogP 3.17, HBA 6, HBD 3, PSA 79.4, QED 0.44
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC)c1=O
InChIKey: RUHZTCYHUORQGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.38, ALogP 0.84, HBA 7, HBD 2, PSA 127.05, QED 0.66
Compound (SMILES): CCn1c(=O)c2nc(-c3cccc(S(=O)(=O)O)c3)[nH]c2n(CC)c1=O
InChIKey: ZDMWNXDXWFLLCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 364.38, ALogP 0.84, HBA 7, HBD 2, PSA 127.05, QED 0.66
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(F)cc3)[nH]c2n(C)c1=O
InChIKey: JPESVWUOVQWRQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 274.25, ALogP 0.77, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Nurr1 in human SK-N-BE(2)-C cells measured by Gal4-based luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3F)[nH]c2n(C)c1=O
InChIKey: VXOYGUZWGONGNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 274.25, ALogP 0.77, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: FLTBEMVEAFMWDD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory concentration against platelet activating factor receptor
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.86, ALogP 4.28, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1c(I)cc(Cl)c2cccnc12
InChIKey: QCDFBFJGMNKBDO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.5, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 243.31, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC
InChIKey: XOVWJSJPGSUEGT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 453.58, ALogP 3.96, HBA 6, HBD 3, PSA 88.63, QED 0.38
Compound (SMILES): CCCNCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: MOAJWVAXQNJPPR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 357.48, ALogP 3.54, HBA 5, HBD 3, PSA 70.17, QED 0.51
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(Cl)cc3)[nH]c2n(C)c1=O
InChIKey: PJMZAQWLPMVOMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 290.71, ALogP 1.28, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cn2)cc1OC
InChIKey: CHGOMLLLZPHCNH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 480.59, ALogP 3.79, HBA 8, HBD 3, PSA 101.52, QED 0.27
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC(C)O)cc3)[nH]c2n(CC)c1=O
InChIKey: VTURWZHAFVCUAT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 421.48, ALogP 0.25, HBA 8, HBD 3, PSA 139.08, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: PACZUAOKBGMJAN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 > 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 412.58, ALogP 6.31, HBA 2, HBD 3, PSA 48.05, QED 0.28
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(N)cc3)[nH]c2n(C)c1=O
InChIKey: LWDNIXPAGBUFTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(N)(=O)=O)cc3)[nH]c2n(CC)c1=O
InChIKey: RNDDLALJHLTIAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 363.4, ALogP 0.24, HBA 7, HBD 2, PSA 132.84, QED 0.68
Compound (SMILES): CCn1c(=O)c2nc(-c3cccc(S(=O)(=O)NCCN(C)C)c3)[nH]c2n(CC)c1=O
InChIKey: VMZQKHWPZPAMQG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.52, ALogP 0.43, HBA 8, HBD 2, PSA 122.09, QED 0.53
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: VOGIMZNURUXDIJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: HTNJPRJMROLZIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 299.33, ALogP 0.69, HBA 6, HBD 1, PSA 75.92, QED 0.76
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCSCC4)cc3)[nH]c2n(CC)c1=O
InChIKey: YZLLYEOGJHBEBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 449.56, ALogP 1.33, HBA 8, HBD 1, PSA 110.06, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCC(=O)OCC)cc3)[nH]c2n(CCC)c1=O
InChIKey: BCNIMWNZIJLNRF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 505.6, ALogP 1.99, HBA 9, HBD 2, PSA 145.15, QED 0.28
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(OC)c1
InChIKey: HBUQFUGZVUPQIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.32, ALogP 0.64, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2Cl)cc1OC
InChIKey: ZSRTVSDWWVDXRC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 510.82, ALogP 4.08, HBA 6, HBD 3, PSA 88.63, QED 0.34
Compound (SMILES): CCOCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
InChIKey: XHJOOCZRTHBEQS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 455.56, ALogP 3.2, HBA 7, HBD 3, PSA 97.86, QED 0.32
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(C(=O)O)c3)[nH]c2n(C)c1=O
InChIKey: QRGYKGMTLSMLOI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: XAMDGANBXINPSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 270.29, ALogP 0.94, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): Cc1cccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: IVTBWOBXQQTKCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 270.29, ALogP 0.94, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(C)c1=O
InChIKey: AHWULPFNBGPTJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 305.73, ALogP 0.86, HBA 6, HBD 2, PSA 98.7, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: OYDXYMNPRPFTKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 476.6, ALogP 1.6, HBA 8, HBD 2, PSA 122.09, QED 0.41
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]c2n(CC)c1=O
InChIKey: DBKFUHXRVQFACP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.53, ALogP 0.53, HBA 8, HBD 1, PSA 113.3, QED 0.61
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC
InChIKey: PMSQBOXWSLBYFG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 476.37, ALogP 3.43, HBA 6, HBD 3, PSA 88.63, QED 0.37
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c[nH]3)cc2Br)cc1OC
InChIKey: ULEVZZLJFVSWGE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 490.4, ALogP 3.74, HBA 6, HBD 3, PSA 88.63, QED 0.36
Compound (SMILES): CC(=O)N(C)CC#CCN1CCCC1
InChIKey: HWYHDWGGACRVEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from Muscarinic acetylcholine receptor M2 from rat heart homogenates
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.28, ALogP 0.56, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: MQIPGYPHWSTWGE-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 529.52, ALogP 4.54, HBA 6, HBD 2, PSA 106.5, QED 0.42
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c2n(CC)c1=O
InChIKey: HRBCNAKVTJLGFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.49, ALogP 0.61, HBA 8, HBD 1, PSA 119.29, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: RFOUTECLIYSGOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.58, ALogP 1.21, HBA 8, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(C)c1=O
InChIKey: PFYRHBKLMLLPGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3C(=O)O)[nH]c2n(C)c1=O
InChIKey: BBISNWCHHLHHHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(CCC)c1=O
InChIKey: LWSSSWFPFADCIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 327.39, ALogP 1.96, HBA 6, HBD 2, PSA 98.7, QED 0.7
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)[nH]c2n(CC)c1=O
InChIKey: YDVYKMVYLILBHP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.55, ALogP 0.82, HBA 8, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(N)c3)[nH]c2n(C)c1=O
InChIKey: YHFUPFABICLMEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): O=P1(N(CCCl)CCCl)NCCCO1
InChIKey: CMSMOCZEIVJLDB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): C=CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC=C)c1=O
InChIKey: YRXOCWJMKSJNHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 388.41, ALogP 1.17, HBA 7, HBD 2, PSA 127.05, QED 0.48
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(F)c3)[nH]c2n(C)c1=O
InChIKey: TYCRWZPELGTUTA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 274.25, ALogP 0.77, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): O=C1CCC(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)C(=O)N1
InChIKey: PIJMHCCGPUSELZ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD (319 to 425 residues) assessed as inhibition constant by MST assay
Measurement: Ki = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 330.19, ALogP 0.64, HBA 4, HBD 1, PSA 83.55, QED 0.35
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: ASEDQXVCNPLEIO-ZFWWWQNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: ZUJGXFRFKXBIRG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 298.35, ALogP 1.75, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1ccccn1)NS(C)(=O)=O
InChIKey: BZQHWLFECDDYIH-BXMQAHIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 614.79, ALogP 1.97, HBA 7, HBD 4, PSA 160.55, QED 0.21
Compound (SMILES): CCCN1CCN(CCC)C2(COc3cccc(OC)c3C2)C1
InChIKey: VRMULSJRQNKWMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]5-HT.
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 2.81, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: ASEDQXVCNPLEIO-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1OC
InChIKey: XGYHUUYQWKNKNK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 425.53, ALogP 3.28, HBA 6, HBD 3, PSA 88.63, QED 0.41
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)NC(C)C
InChIKey: RBNUPZVGPLMSEX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: ACAT activity was determined in rat hepatic microsomes by measuring the formation of labeled cholesteryl oleate (pmol/midmg) from [14C]oleoyl-CoA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 606.92, ALogP 8.53, HBA 5, HBD 2, PSA 67.5, QED 0.11
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(Cc2nc(-c3cccs3)c[nH]2)cc1
InChIKey: HOONAWNHGCCXLZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.53, ALogP 3.86, HBA 5, HBD 3, PSA 70.17, QED 0.55
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)CC1COc2cccc(OC)c2C1
InChIKey: PXTNZNWAFOHMBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]5-HT.
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 456.63, ALogP 4.45, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): COCc1[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C
InChIKey: MUOQAUZJXIUBNA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 455.56, ALogP 3.12, HBA 7, HBD 3, PSA 97.86, QED 0.34
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(CCc3nc(Br)c[nH]3)cc2)cc1OC
InChIKey: GICKOTBCFRDBNG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 504.43, ALogP 3.55, HBA 6, HBD 3, PSA 88.63, QED 0.31
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3ncco3)cc2)cc1OC
InChIKey: FQYFINCLEJASOP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 398.46, ALogP 2.93, HBA 7, HBD 2, PSA 85.98, QED 0.48
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC
InChIKey: FVFVOIAVOYZLTQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 493.63, ALogP 4.7, HBA 7, HBD 3, PSA 88.63, QED 0.25