lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(O)nc2c1
InChIKey: ILJXYIUCIMIXHZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human myeloperoxidase assessed as taurine chloramine production after 5 mins by spectrophotometry in presence of H2O2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 456.59, ALogP 3.92, HBA 5, HBD 2, PSA 60.86, QED 0.37
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OCC(=O)O
InChIKey: CQOBLMRYNHQZSW-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human myeloperoxidase assessed as taurine chloramine production after 5 mins by spectrophotometry in presence of H2O2
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.43, ALogP 4.88, HBA 4, HBD 2, PSA 84.44, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2CCCOc1ccccc1
InChIKey: MKULTDLUMOJTDL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human myeloperoxidase assessed as taurine chloramine production after 5 mins by spectrophotometry in presence of H2O2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.4, ALogP 0.26, HBA 8, HBD 3, PSA 119.96, QED 0.5
Compound (SMILES): COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC
InChIKey: BEDYPXZLBGYYGV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human myeloperoxidase assessed as taurine chloramine production after 5 mins by spectrophotometry in presence of H2O2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.38, ALogP 2.35, HBA 8, HBD 2, PSA 95.92, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OJNDXWSKBJQVMP-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 827.99, ALogP -2.22, HBA 10, HBD 11, PSA 285.99, QED 0.03
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@@H](CO)C3)ccc1=O
InChIKey: LYHNSWOZRDSWLX-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Rb ion flux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.47, ALogP 3.24, HBA 7, HBD 2, PSA 84.97, QED 0.52
Compound (SMILES): C[C@@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1.Cl
InChIKey: WRVNJYDAFWFMGM-HQPOOZHGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 5 mins by whole-cell patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.68, ALogP 4.39, HBA 4, HBD 2, PSA 30.54, QED 0.5
Compound (SMILES): CC(C)(C)[C@]1(c2ccccc2)OCC[C@H](CCNCc2ccccc2)O1
InChIKey: YSBUGXUYZXDSGC-JTHBVZDNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.51, ALogP 4.87, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CC(C)(C)[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1
InChIKey: YSBUGXUYZXDSGC-GGAORHGYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.51, ALogP 4.87, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): NCCC1CCOC(c2ccccc2)O1
InChIKey: LJKUWGLQYXGUBX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.27, ALogP 1.84, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CCC1(c2ccccc2)OCCC(CCN)O1
InChIKey: NNHCRVIMTXXWIF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): C[C@]1(c2ccccc2)OCC[C@H](CCN)O1
InChIKey: XYKWPPPIKRYRLF-STQMWFEESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): C[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1
InChIKey: XYKWPPPIKRYRLF-CHWSQXEVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): CC[C@]1(c2ccccc2)OCC[C@H](CCN)O1
InChIKey: NNHCRVIMTXXWIF-KBPBESRZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): CCC[C@]1(c2ccccc2)OCC[C@H](CCN)O1
InChIKey: WEIHGVGRYXRBBS-GJZGRUSLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.35, ALogP 2.79, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): CCC[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1
InChIKey: WEIHGVGRYXRBBS-HUUCEWRRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.35, ALogP 2.79, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): CC(C)(C)[C@]1(c2ccccc2)OCC[C@H](CCN)O1
InChIKey: HHFKLNKMUCZEAE-GOEBONIOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 3.04, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(C)(C)[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1
InChIKey: HHFKLNKMUCZEAE-ZBFHGGJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 3.04, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): c1ccc(CNCC[C@H]2CCO[C@@H](c3ccccc3)O2)cc1
InChIKey: JLNLKCUPVSEAMW-RBUKOAKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.4, ALogP 3.67, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): C[C@]1(c2ccccc2)OCC[C@H](CCNCc2ccccc2)O1
InChIKey: ODACQMXVCPUACY-PMACEKPBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 311.42, ALogP 3.84, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): C[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1
InChIKey: ODACQMXVCPUACY-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.42, ALogP 3.84, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): NCC[C@H]1CCO[C@@H](c2ccccc2)O1
InChIKey: LJKUWGLQYXGUBX-NWDGAFQWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.27, ALogP 1.84, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CCCC/C(=C\c1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(=O)O
InChIKey: ZRROTXMOLOPGME-XTCLZLMSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.57, ALogP 6.59, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCOC(=O)c1ncn2c1CN=C(c1ccc(C)cc1)c1ccccc1-2
InChIKey: WVKNAMPPTVCDER-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant GABA-A alpha5beta3gamma2L receptor in HEK293 cells
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 345.4, ALogP 3.71, HBA 5, HBD 0, PSA 56.48, QED 0.68
Compound (SMILES): CCOC(=O)c1ncn2c1CN=C(c1ccc(F)cc1)c1cc(F)ccc1-2
InChIKey: GJGYQBVUXZXJSO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant GABA-A alpha5beta3gamma2L receptor in HEK293 cells
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 367.36, ALogP 3.68, HBA 5, HBD 0, PSA 56.48, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BLKXZINIWUMHPE-XDIGFQIYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 830.95, ALogP -3.54, HBA 11, HBD 13, PSA 337.87, QED 0.01
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SMDXCXGYILFFLE-XDIGFQIYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]26RFa from human GPR103 expressed in HEK293 cells incubated for 1 h by gamma counter based method
Measurement: IC50 = 2987 nM (pChEMBL 5.53000020980835)
Descriptors: MW 830.95, ALogP -3.54, HBA 11, HBD 13, PSA 337.87, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ALFOQWAZGGWRER-YDPTYEFTSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 830.95, ALogP -3.24, HBA 11, HBD 12, PSA 329.08, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CCO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YBODKLWGBAQZBR-YRCZKMHPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 844.97, ALogP -3.2, HBA 11, HBD 12, PSA 329.08, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN(Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YTJPUOQXHFYKMJ-YDPTYEFTSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as inhibition of human 26RFa-induced increase in intracellular calcium level by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 830.95, ALogP -3.24, HBA 11, HBD 12, PSA 329.08, QED 0.02
Compound (SMILES): N=C(N)NCCCN(CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIKey: YJAQVTAGTDIDNY-YDPTYEFTSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as inhibition of human 26RFa-induced increase in intracellular calcium level by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 830.95, ALogP -3.59, HBA 11, HBD 12, PSA 329.08, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)NN(CC(N)=O)Cc1ccccc1
InChIKey: KKWTXMDIBLYFBC-YDPTYEFTSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as inhibition of human 26RFa-induced increase in intracellular calcium level by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 830.95, ALogP -3.24, HBA 11, HBD 12, PSA 329.08, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CC(O)CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OKGLWUOAPMXSNZ-ILZVRDPESA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 875, ALogP -3.84, HBA 12, HBD 13, PSA 349.31, QED 0.02
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIKey: DIPAGBRCRMJVQW-YDPTYEFTSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 814.95, ALogP -2.56, HBA 10, HBD 11, PSA 308.85, QED 0.02
Compound (SMILES): CCCN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIKey: VCYUFBCVIMTRMR-CUPIEXAXSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as inhibition of human 26RFa-induced increase in intracellular calcium level by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 843, ALogP -1.78, HBA 10, HBD 11, PSA 308.85, QED 0.02
Compound (SMILES): CCCCN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIKey: WUEUJMYZZQSJPB-BBACVFHCSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 857.03, ALogP -1.39, HBA 10, HBD 11, PSA 308.85, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BECPCADPGQOINQ-ZQWQDMLBSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 897.09, ALogP -0.61, HBA 10, HBD 11, PSA 308.85, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CC(O)CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODOWPMCPNXGTJN-BICVAKKNSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 873.03, ALogP -2.7, HBA 12, HBD 12, PSA 309.46, QED 0.02
Compound (SMILES): CCCN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1
InChIKey: QOWHQKBNROMXRT-BQYLNSIHSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 855.06, ALogP -0.95, HBA 10, HBD 10, PSA 269, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CC(O)CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NWCRSZIJDPIRGJ-BEUIHVCQSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 887.06, ALogP -3.01, HBA 12, HBD 12, PSA 309.46, QED 0.02
Compound (SMILES): COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: JXDMCBSKXVYKEG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.87, ALogP 3.99, HBA 6, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: ISYIJSJVYFOFPY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.85, ALogP 4.02, HBA 6, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
InChIKey: XSPGWDVICYATDA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.58, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(Nc3nccc(Nc4ccccc4Cl)n3)cc2[nH]1
InChIKey: IHHQKCHZXRIDLL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.79, ALogP 3.79, HBA 5, HBD 4, PSA 98.49, QED 0.45
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccccc3Cl)n2)ccc1C(=O)O
InChIKey: XWKGGYUMIFVAAX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.8, ALogP 4.32, HBA 6, HBD 3, PSA 96.37, QED 0.59
Compound (SMILES): Clc1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: SWLCIRDDAOKOHP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 381.87, ALogP 4.45, HBA 6, HBD 2, PSA 62.31, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: XNPFPPICVRIXSI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 375.84, ALogP 3.26, HBA 6, HBD 3, PSA 110, QED 0.63
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccccc1Cl
InChIKey: GGUACUDIPNNWFV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 399.86, ALogP 4.59, HBA 6, HBD 2, PSA 62.31, QED 0.65
Compound (SMILES): Fc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl
InChIKey: KIYUOKDYRVSOAT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 413.88, ALogP 4.59, HBA 6, HBD 2, PSA 62.31, QED 0.62
Compound (SMILES): O=C(NCCO)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: DFIKQTZUHIIMDU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 383.84, ALogP 3.34, HBA 6, HBD 4, PSA 99.17, QED 0.5
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIKey: XSPXJYVALVHTAJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 357.78, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIKey: RAOIIZFWMFAGEK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.83, ALogP 3.4, HBA 6, HBD 3, PSA 110, QED 0.61
Compound (SMILES): Clc1ccccc1Nc1ccnc(Nc2ccc(-c3nnn[nH]3)cc2)n1
InChIKey: GADYBZMYJCZJLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.8, ALogP 3.8, HBA 7, HBD 3, PSA 104.3, QED 0.49
Compound (SMILES): Fc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1Nc1ccccc1Cl
InChIKey: JGBVPRGLWQWHIG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.79, ALogP 3.94, HBA 7, HBD 3, PSA 104.3, QED 0.48
Compound (SMILES): Oc1cc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)ccc1-c1nnn[nH]1
InChIKey: UHSGZEJRMQHHSF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.79, ALogP 3.64, HBA 8, HBD 4, PSA 124.53, QED 0.4
Compound (SMILES): Clc1ccccc1Nc1nc(Nc2ccc(-c3nnn[nH]3)cc2)ncc1Cl
InChIKey: YQQWGLNBSUZDRG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.25, ALogP 4.45, HBA 7, HBD 3, PSA 104.3, QED 0.46
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIKey: BLFRZPJRKJLHGU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by 33P minase hotspot assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 358.76, ALogP 4.45, HBA 5, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1Cl
InChIKey: WDVBUDQGXBFWKL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.75, ALogP 4.76, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): O=C(O)c1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1
InChIKey: CAOQBIMLYDDYEQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 350.33, ALogP 3.36, HBA 6, HBD 4, PSA 124.44, QED 0.53
Compound (SMILES): O=C(O)c1cccc(Nc2ncc(F)c(Nc3ccccc3C(=O)O)n2)c1
InChIKey: ZMDAPBTWJIUZLR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 368.32, ALogP 3.5, HBA 6, HBD 4, PSA 124.44, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Cl)c(Cl)c(Nc3ccccc3C(=O)O)n2)cc1
InChIKey: CDGKKEPAUJAQHQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 419.22, ALogP 4.67, HBA 6, HBD 4, PSA 124.44, QED 0.43
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)O)n2)cc1
InChIKey: NJOOTPYHNUOYJJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 384.78, ALogP 4.01, HBA 6, HBD 4, PSA 124.44, QED 0.5
Compound (SMILES): Nc1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1C(=O)O
InChIKey: AODYKFXLLUYLKO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 365.35, ALogP 2.94, HBA 7, HBD 5, PSA 150.46, QED 0.44
Compound (SMILES): Nc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: IKQHFRXKCWIHEG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.35, ALogP 2.94, HBA 7, HBD 5, PSA 150.46, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
InChIKey: DSRXYFSONVBAKS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): FC(F)(F)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIKey: VAMRQWVJTWEEHG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 1773 nM (pChEMBL 5.75)
Descriptors: MW 330.31, ALogP 4.98, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccc(F)cc3Cl)n2)cc1
InChIKey: OXLRVKXHGKZBOM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.76, ALogP 4.45, HBA 5, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1
InChIKey: VKIURNGMKFWIQX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 390.32, ALogP 4.56, HBA 6, HBD 3, PSA 96.37, QED 0.57
Compound (SMILES): COc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: BZIGYQSSLKXBAT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 336.35, ALogP 3.67, HBA 6, HBD 3, PSA 96.37, QED 0.63
Compound (SMILES): COc1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIKey: YGUQLIIAZVXGBD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 292.34, ALogP 3.97, HBA 5, HBD 2, PSA 59.07, QED 0.74
Compound (SMILES): N#Cc1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIKey: HGDMSLNGNHAVPL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 287.33, ALogP 3.84, HBA 5, HBD 2, PSA 73.63, QED 0.76
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
InChIKey: QFNWNXOHCUAEBM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.32, ALogP 4.68, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
InChIKey: NCXZWZMYZVWHNN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 385.22, ALogP 4.42, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=C(O)Cc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: NJBQKKJYWPPLNC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 354.8, ALogP 4.24, HBA 5, HBD 3, PSA 87.14, QED 0.61
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1O
InChIKey: NJMJSHFPMPOALJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 356.77, ALogP 4.02, HBA 6, HBD 4, PSA 107.37, QED 0.55
Compound (SMILES): Fc1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIKey: HMJQMUVLRTWFDS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.31, ALogP 4.1, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3I)n2)cc1
InChIKey: KTJZWLQXUOEWLN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.22, ALogP 4.27, HBA 5, HBD 3, PSA 87.14, QED 0.52
Compound (SMILES): N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: MEKVNSMGVQRYJI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 331.34, ALogP 3.53, HBA 6, HBD 3, PSA 110.93, QED 0.66
Compound (SMILES): O=C(O)c1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
InChIKey: XVEPIZHCRKNZHU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 340.77, ALogP 4.32, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: DKZGAIQFKXCKMJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 339.79, ALogP 3.72, HBA 5, HBD 3, PSA 92.93, QED 0.66
Compound (SMILES): C[C@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1.Cl
InChIKey: WRVNJYDAFWFMGM-UKOKCHKQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed as inhibition of SDF1a-induced electrical impedance by dielectric spectroscopic analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.68, ALogP 4.39, HBA 4, HBD 2, PSA 30.54, QED 0.5
Compound (SMILES): C[C@@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@H]2C)cc1.Cl
InChIKey: WRVNJYDAFWFMGM-BNUOYOMZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 5 mins by whole-cell patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.68, ALogP 4.39, HBA 4, HBD 2, PSA 30.54, QED 0.5
Compound (SMILES): COC1Cc2c(csc2-c2ccc(C#N)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: VGEQWJOYCCEDNJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 430.57, ALogP 5.32, HBA 5, HBD 0, PSA 45.49, QED 0.56
Compound (SMILES): COC1Cc2c(csc2-c2cccnc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FUSRLQUSISQRIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 406.55, ALogP 4.85, HBA 5, HBD 0, PSA 34.59, QED 0.62
Compound (SMILES): Cc1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: IVQKXCUJKVPHPA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 389.56, ALogP 5.79, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2c3csc2-c2cccc3ccccc23)cc1
InChIKey: DLLJEHZSNRQWTK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.6, ALogP 6.63, HBA 3, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1ccc(-c2scc3c2CC(OC)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: AUFQIIRSCHGCMZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 435.59, ALogP 5.46, HBA 5, HBD 0, PSA 30.93, QED 0.53
Compound (SMILES): COC1Cc2c(csc2-c2ccc(C(C)=O)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: SYZBACAGEPWXAA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 447.6, ALogP 5.65, HBA 5, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2c(-c4ccccc4)csc23)cc1
InChIKey: PJHONUDCHXIVKA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.54, ALogP 5.48, HBA 3, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2cccc(C#N)c2)c1C
InChIKey: DAVNUTQCKXARDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.62, ALogP 5.58, HBA 4, HBD 1, PSA 74.89, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2ccc(C)cc2)c1C
InChIKey: GVGKRVCNFMMMAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.64, ALogP 6.02, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2ccccc2)c1C
InChIKey: BDJXVKAZYYSBAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 189.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.61, ALogP 5.71, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(C2CC2)c1C
InChIKey: JSNBZJXRGPKEHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.58, ALogP 4.92, HBA 3, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2cccc(C(C)=O)c2)c1C
InChIKey: QYTJAIJIOZFMNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.65, ALogP 5.92, HBA 4, HBD 1, PSA 68.17, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2ccc(CC)cc2)c1C
InChIKey: LFOBVSANTUUHQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.66, ALogP 6.27, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2ccncc2)c1C
InChIKey: ARGUCAOPWRLIDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.6, ALogP 5.11, HBA 4, HBD 1, PSA 63.99, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(I)c1C
InChIKey: GZNQWILOGYZACV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.41, ALogP 4.65, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): COCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C
InChIKey: FBRFLDJTEDSGLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.48, ALogP 2.89, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CCCC(F)(F)F
InChIKey: JETYTZFLVSGSDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 396.45, ALogP 4.2, HBA 3, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CCC1CCOCC1
InChIKey: UINFVSKHZGEKBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 195.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 398.55, ALogP 3.67, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CC1CCOCC1
InChIKey: ZMKXHVXMIBUHKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 384.52, ALogP 3.28, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CCC1OCCO1
InChIKey: VFCBSIXZYGBWJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.49, ALogP 2.62, HBA 5, HBD 1, PSA 69.56, QED 0.84
Compound (SMILES): Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CC1OCCO1
InChIKey: CSVUVKCOLSBIBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 2.23, HBA 5, HBD 1, PSA 69.56, QED 0.88
Compound (SMILES): COC(Cn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C)OC
InChIKey: JWEUOCPJVILADH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.48, ALogP 2.47, HBA 5, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): C/C=C\n1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C
InChIKey: KGLLYGULEHNOEZ-ARJAWSKDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 326.44, ALogP 3.35, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C)c(=O)cc1C
InChIKey: QTVOGNJQEBJVQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 264.37, ALogP 2.49, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)cc1C
InChIKey: ZUGSKGOXKOPJLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 3.6, HBA 3, HBD 1, PSA 51.1, QED 0.83
Compound (SMILES): CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)cc1C
InChIKey: HXFBEIMBFSKIMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 305.42, ALogP 2.48, HBA 4, HBD 1, PSA 54.34, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C
InChIKey: BWFHQUWTZYXJKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.43, ALogP 3.41, HBA 3, HBD 1, PSA 51.1, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NCC2CC2)c(=O)cc1C
InChIKey: FGCWEGIGQNAVOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 2.49, HBA 3, HBD 1, PSA 51.1, QED 0.78