lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCC1)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: OQSLHWUZEPBLOA-MWTRTKDXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.85, ALogP 7.05, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): O=C(NC1CCC1)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: BVGCJYLWSMDDMH-SZNDQCEHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.8, ALogP 6.27, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=S(=O)(NC1CCCCC1)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: ITZYSOSIYSLLLF-OFNKIYASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.91, ALogP 6.61, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): O=S(=O)([C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)N1CCCCC1
InChIKey: VDSGSYWIJMZIBT-KNQAVFIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.88, ALogP 6.17, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): c1cc(-c2cnc(N3CCCC3)c(N3CCNCC3)n2)ccn1
InChIKey: GTMYXOHGZNMQRC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 310.41, ALogP 1.55, HBA 6, HBD 1, PSA 57.18, QED 0.93
Compound (SMILES): NC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: CZDVCQWECKGDSI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 324.43, ALogP 2.07, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): CNC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: BHXHPVOSRRLEOM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.46, ALogP 2.33, HBA 6, HBD 1, PSA 57.18, QED 0.92
Compound (SMILES): NCC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: URKCEACRGZFFGD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 338.46, ALogP 2.31, HBA 6, HBD 1, PSA 71.17, QED 0.92
Compound (SMILES): CNCC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: VSJIBTMWOISLSW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.49, ALogP 2.57, HBA 6, HBD 1, PSA 57.18, QED 0.89
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cccc4c3OCO4)cnc2N)cc1
InChIKey: UBOGEBHIZSQBBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 333.35, ALogP 2.83, HBA 5, HBD 2, PSA 100.46, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3scc4c3OCCO4)cnc2N)cc1
InChIKey: AWUXFIAHZKNRJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 353.4, ALogP 2.93, HBA 6, HBD 2, PSA 100.46, QED 0.75
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: HIEUVNLETVQMHD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.93, ALogP 6.27, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)C2CCCCC2)nc1-c1ccc(Cl)cc1
InChIKey: MXGOWUYGDYVRFT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.98, ALogP 6.8, HBA 3, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIKey: RSXKKNQRSFGEQT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.38, ALogP 6.92, HBA 3, HBD 1, PSA 50.19, QED 0.34
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIKey: KFYBMRFCSOFQBV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.92, ALogP 6.41, HBA 3, HBD 1, PSA 50.19, QED 0.38
Compound (SMILES): O=C1NC2CNCCCN2c2cccc(Cl)c21
InChIKey: HRJQEYYNXILSJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 251.72, ALogP 1.21, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(Cl)cc3)sc2CC(=O)O)c(C)c1
InChIKey: VWSJEDVSDWDFCE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.86, ALogP 5.37, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: WNGOHXAHAKLKAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 295.36, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: PVXCJLYUBIIIAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 313.35, ALogP 4.24, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: LKBHTUWEPYNFEX-SQIBXOBRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 464.53, ALogP 0.84, HBA 11, HBD 5, PSA 160.16, QED 0.27
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C(C)(C)C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: UVLGOYYWYHFWSY-XPZSDMQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 665.84, ALogP 4.7, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc21
InChIKey: KQSIJQWEUOVQTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 502.54, ALogP 3.18, HBA 10, HBD 2, PSA 136.39, QED 0.38
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: JYBBCFSRQXKJMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.59, ALogP 3.05, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NC(CC1CC1)c1ccccc1
InChIKey: NQTJTVQCLHETBE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.54, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CC(C)(O)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: XLEYZHTVSAIJHV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.56, ALogP 4.91, HBA 4, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WOEOAMPTNIVKGR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.55, ALogP 5.8, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCCc1ccccc1
InChIKey: BZUNQYCTNHWATL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.26, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): CC(C)CCNS(=O)(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: KSDRPQTZVHRPOI-KNQAVFIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 489.9, ALogP 6.32, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): c1cc(-c2cnc(N3CCCC3)c(N3CCCNCC3)n2)c2cc[nH]c2n1
InChIKey: XQDLITNOVPCUMD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.47, ALogP 2.42, HBA 6, HBD 2, PSA 72.97, QED 0.74
Compound (SMILES): c1cc(-c2cnc(N3CCCC3)c(N3CCNCC3)n2)c2cc[nH]c2n1
InChIKey: OGPFJRNUCSCJQP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.44, ALogP 2.03, HBA 6, HBD 2, PSA 72.97, QED 0.75
Compound (SMILES): NC1CCN(c2nc(-c3ccnc4[nH]ccc34)cnc2N2CCCC2)CC1
InChIKey: PCXZUHDSZDJCNG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.47, ALogP 2.55, HBA 6, HBD 2, PSA 86.96, QED 0.74
Compound (SMILES): CN(C)c1ncc(-c2ccncc2)nc1N1CCN(CCO)CC1
InChIKey: SRALEWJYPQQQEL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.42, ALogP 0.72, HBA 7, HBD 1, PSA 68.62, QED 0.87
Compound (SMILES): OCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: AMYLYHGYASWELD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 354.46, ALogP 1.25, HBA 7, HBD 1, PSA 68.62, QED 0.87
Compound (SMILES): NC(=O)CCNC(=O)c1cc(-c2ccsc2)cnc1N
InChIKey: HCJIJYTYNIQZJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 290.35, ALogP 1, HBA 5, HBD 3, PSA 111.1, QED 0.76
Compound (SMILES): NCCNC(=O)c1cc(-c2ccsc2)cnc1N
InChIKey: VTSUNFRYRKAUAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 262.34, ALogP 1.08, HBA 5, HBD 3, PSA 94.03, QED 0.77
Compound (SMILES): CN(C)CCNC(=O)c1cc(-c2scc3c2OCCO3)cnc1N
InChIKey: XGNFTBBPLXKQQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.43, ALogP 1.45, HBA 7, HBD 2, PSA 89.71, QED 0.85
Compound (SMILES): NCCNC(=O)c1cc(-c2scc3c2OCCO3)cnc1N
InChIKey: RSXFSSZTSZFLPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.37, ALogP 0.85, HBA 7, HBD 3, PSA 112.49, QED 0.77
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIKey: GDKAKOSINJCVMM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.91, ALogP 6.55, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): COc1ccc(C(c2ccccc2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIKey: VOTMNFLWKCFMIN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.96, ALogP 6.28, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccn2)nc1-c1ccc(Cl)cc1
InChIKey: FTDOLMWQXVZKCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 420.92, ALogP 5.67, HBA 4, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): COc1ccc(C(c2ccccn2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIKey: VQLQSPXLCMPBHR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.95, ALogP 5.67, HBA 5, HBD 1, PSA 72.31, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)sc2CC(=O)O)cc1
InChIKey: OOWWTLJQIIZWGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.39, ALogP 4.11, HBA 4, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): CCc1ccc(-c2nc(-c3ccccc3)sc2CC(=O)O)cc1
InChIKey: ZYVTUBKPLZRXQT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.42, ALogP 4.67, HBA 3, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: FBBQAANBEBCACK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.46, ALogP 5.77, HBA 3, HBD 1, PSA 50.19, QED 0.48
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(F)cc2)nc1-c1ccccc1
InChIKey: HPGYORPDXVWEQK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.35, ALogP 4.24, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: IGIVWRJICPRDTF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 329.81, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: AWTFOQMQANRSHW-WRJHFWDFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.56, ALogP 1.09, HBA 11, HBD 5, PSA 160.16, QED 0.25
Compound (SMILES): CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](CC(C)C)C(=O)OC)n1
InChIKey: PHPUVRAXHKLHIQ-ROUUACIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.61, ALogP 3.16, HBA 7, HBD 3, PSA 134.69, QED 0.25
Compound (SMILES): CC(C)CC(Cc1ccccc1)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O
InChIKey: XOACQTOEVJGFFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 5.67, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: QIZFGKHZAGUMOI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.62, ALogP 6.95, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): C[C@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-FQEVSTJZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2cccc(Cl)n2)nc1-c1ccc(Cl)cc1
InChIKey: HGXFUGPKXLCJOZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.37, ALogP 6.32, HBA 4, HBD 1, PSA 63.08, QED 0.35
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIKey: GSFLUFCQJVKCFD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.49, ALogP 5.62, HBA 3, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccccc1
InChIKey: KFGXBMYIMCXPKF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.47, ALogP 5.9, HBA 3, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: RQZPTTAHWVRWET-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 403.48, ALogP 5.76, HBA 3, HBD 1, PSA 50.19, QED 0.45
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1cccc(F)c1
InChIKey: PVJXZPBQSMAWDT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 403.48, ALogP 5.76, HBA 3, HBD 1, PSA 50.19, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIKey: YGUBMFNCHVKGQU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.39, ALogP 4.11, HBA 4, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Oc3ccccc3)cc2)nc1-c1ccccc1
InChIKey: MOHZIUPCVYYRAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.46, ALogP 5.9, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)sc2CC(=O)O)cc1
InChIKey: LQZPMNBKIAFLLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.49, ALogP 5.91, HBA 5, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: PXJWQRNWNJPWPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.38, ALogP 4.18, HBA 4, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: UFOFIXPTTUABPS-CSGUBPAMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 527.67, ALogP 2.42, HBA 11, HBD 5, PSA 155.04, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: BHLNXDOZTJNVFB-KKXYHZGYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 513.65, ALogP 1.86, HBA 11, HBD 5, PSA 155.04, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: SQQQVLYYSGVZJF-WFFVHEBKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 623.76, ALogP 3.5, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: CEIXOLCMCOWYMV-MDULWEFBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 609.74, ALogP 3.02, HBA 11, HBD 5, PSA 155.04, QED 0.14
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: XEBIBTRFVZVYQI-QEJHQWKJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 595.71, ALogP 3.01, HBA 10, HBD 6, PSA 165.9, QED 0.13
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PHSGUWPJLURZKC-XPZSDMQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 649.8, ALogP 4.06, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: CBCHGIXGPCYRNF-USMNODJMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 663.83, ALogP 4.45, HBA 11, HBD 5, PSA 155.04, QED 0.12
Compound (SMILES): Cc1nnnn1[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: IMXHSAQVSOGNKP-HNRHMXCFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 648.78, ALogP 3.71, HBA 14, HBD 4, PSA 169.54, QED 0.15
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(CC)CC)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: AYBJHLYAHKWZEU-BPJRBCGYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 550.71, ALogP 3.21, HBA 12, HBD 4, PSA 143.76, QED 0.2
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: PVXVYUCGACTAGE-AUWJEWJLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 422.87, ALogP 4.37, HBA 7, HBD 1, PSA 92.91, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC
InChIKey: JUBQGWGPNRKSSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.48, ALogP 3, HBA 5, HBD 2, PSA 89.55, QED 0.56
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: HJJGYPHJNPYUDI-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Induction of recombinant human RNase L activity expressed in Escherichia coli using F-5'-r(C11U2C7)-3' as substrate by polyacrylamide gel electrophoresis
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1268.9
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: COOGAGWMNGSZRA-HKIDEBSPSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Induction of recombinant human RNase L activity expressed in Escherichia coli using F-5'-r(C11U2C7)-3' as substrate by polyacrylamide gel electrophoresis
Measurement: EC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1334.85
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: AZEKZZSSVLIPCQ-QZTJIDSGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.95, ALogP 1.13, HBA 6, HBD 3, PSA 93.11, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.36, ALogP 3.63, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(C(c3ccccc3)c3ccccc3)sc2CC(=O)O)cc1
InChIKey: GPPYWAGMOJZIGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.51, ALogP 5.63, HBA 4, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(F)c(F)c1
InChIKey: VZONOYMJTLNJGC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 421.47, ALogP 5.9, HBA 3, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: KWLSRKASVDOURW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.49, ALogP 6.64, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(C(c2ccccc2)c2ccccc2)sc1CC(=O)O
InChIKey: AIXRYCLEZGOJML-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.96, ALogP 6.28, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(F)cc1
InChIKey: WUAJCHANDCTZJN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 328.37, ALogP 4.32, HBA 4, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3)sc2CC(=O)O)cc1
InChIKey: YAPOORUUUYSFGP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.4, ALogP 4.19, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: CVDQCWFGYGVALA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 386.48, ALogP 5.85, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(F)cc2)c(CC(=O)O)s1
InChIKey: DOEFHOXIFDEZCF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.39, ALogP 4.33, HBA 5, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2c1ncn2[C@@H]1C[C@H](n2cc(CO)cn2)[C@@H](O)[C@H]1O
InChIKey: NCSZDLWKVPXZCB-AWAHEQQVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 552.68, ALogP 2.14, HBA 13, HBD 5, PSA 163.99, QED 0.17
Compound (SMILES): CC(C)(O)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIKey: ILQLITDRYFHAGM-NSISKUIASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 316.44, ALogP 4.01, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): COc1ccc2cc([C@@H](O)[C@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-BVZFJXPGSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of [3H]norepinephrine reuptake at rat brain frontal cortex norepinephrine transporter
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc2cc([C@H](O)[C@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-AVRWGWEMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT reuptake at rat brain frontal cortex serotonin transporter
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc2cc([C@H](O)[C@@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-IQGLISFBSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of [3H]norepinephrine reuptake at rat brain frontal cortex norepinephrine transporter
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc2cc([C@@H](O)[C@@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-CJAUYULYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT reuptake at rat brain frontal cortex serotonin transporter
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-c2nc(C(c3ccccc3)c3ccccc3)sc2CC(=O)O)c1
InChIKey: WDKJUWYFSCMORY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.54, ALogP 5.63, HBA 5, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIKey: RAJBDMPVCAZUIO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.92, ALogP 6.41, HBA 3, HBD 1, PSA 50.19, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(F)c(F)c2)nc1-c1ccc(F)cc1
InChIKey: XCFLGUSGJLLMBZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.46, ALogP 6.03, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): COc1ccc(C(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: FONANTIGBWSYGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 433.5, ALogP 5.77, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIKey: DYKPYWVCIMAHOU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.85, ALogP 4.84, HBA 5, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(-c3ccccc3)cc2)c(CC(=O)O)s1
InChIKey: WDIBIILSOQYGOZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.5, ALogP 5.86, HBA 5, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1
InChIKey: PMKZKUMJZOODBM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 432.5, ALogP 5.98, HBA 6, HBD 2, PSA 80.68, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIKey: VWHVOMNWBSTRIX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 362.81, ALogP 4.97, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(Cl)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: CWDZVERTSGXFFZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 420.92, ALogP 6.5, HBA 4, HBD 2, PSA 62.22, QED 0.37
Compound (SMILES): Clc1ncn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: XVZCJDUIUBSIKJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.73, ALogP 2.86, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): c1nnn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: WMSFTGQGTAXLND-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 204.28, ALogP 1.6, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(O)cc2)nc1-c1ccc(F)cc1
InChIKey: IIMVGFRDUDAYTR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.48, ALogP 5.46, HBA 4, HBD 2, PSA 70.42, QED 0.44
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: ZOTGQGLOXKIJDG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.53, ALogP 5.77, HBA 5, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIKey: QNEMKHXNYQDLAU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.46, ALogP 6.03, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: VRLVQIAKWWEZRU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.46, ALogP 6.03, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)cc1
InChIKey: MWFNGBNNKZYXKV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.82, ALogP 5.85, HBA 4, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): CC(C)c1ccc(Nc2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIKey: QZJLUZYDXWCBAC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.9, ALogP 5.96, HBA 4, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIKey: BPUWQRCMZAGKIU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 358.85, ALogP 5.14, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIKey: IRMIRJNDEISCCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 340.4, ALogP 4.19, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: DFCMQNJBQNIEHU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.48, ALogP 5.97, HBA 5, HBD 2, PSA 71.45, QED 0.4