lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Br)c(-n2nnc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1
InChIKey: MHJNMWATFADBKA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 494.27, ALogP 4.98, HBA 7, HBD 0, PSA 74.95, QED 0.4
Compound (SMILES): Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccccc1
InChIKey: LJKVJIWDGOWYLR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 274.75, ALogP 3.14, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): COc1ccccc1N1CC(O)=C(C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C1=O
InChIKey: WCCJTDFYQABSKJ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.53, ALogP 4.3, HBA 6, HBD 3, PSA 125.4, QED 0.29
Compound (SMILES): CC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MXNGYQJJYRVGGJ-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.46, ALogP 5.78, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MXNGYQJJYRVGGJ-JOCHJYFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 366.46, ALogP 5.78, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): COc1cc(Br)c(Nc2nc(C)nc(-c3ccccc3C(F)(F)F)c2[N+](=O)[O-])c(OC)c1
InChIKey: YNRKOETTZMCNDE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 513.27, ALogP 5.9, HBA 7, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(SC)cc1Br
InChIKey: MRHWSPVXCVPEJL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 482.37, ALogP 7.11, HBA 4, HBD 0, PSA 29.02, QED 0.36
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1OC
InChIKey: NPQCPPKOPUBFSR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.35, ALogP 3.93, HBA 8, HBD 0, PSA 78.19, QED 0.52
Compound (SMILES): CC[C@@H](NC(=O)c1c(OCCO)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: FGYOTBSIZORJPA-JOCHJYFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 426.52, ALogP 5.15, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)=O)cc1Br
InChIKey: UNYKCLXPBPYASU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 478.31, ALogP 6.59, HBA 4, HBD 0, PSA 46.09, QED 0.39
Compound (SMILES): CCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MXNGYQJJYRVGGJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.46, ALogP 5.78, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IEDWYQQEMKCMSQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.44, ALogP 5.39, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CCN(c1nc(C)cc(-c2cccc3ccccc23)n1)c1ccc(C(C)C)cc1Br
InChIKey: RNYRELOSPWKPKZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 460.42, ALogP 7.65, HBA 3, HBD 0, PSA 29.02, QED 0.31
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4cc5ccccc5s4)cc3c2O)cc1
InChIKey: SBPRVIIGLBVMMX-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.67, ALogP 7.58, HBA 7, HBD 4, PSA 128.98, QED 0.11
Compound (SMILES): NC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WAYHLMCBGBNUES-HSZRJFAPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 367.45, ALogP 4.33, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): O=C(NC(CCO)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XTESXBGBBODSKW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.46, ALogP 4.76, HBA 3, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)C(Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: IBMVPMQUDGMSJE-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.53, ALogP 3.69, HBA 6, HBD 5, PSA 145.19, QED 0.22
Compound (SMILES): Cc1cc(C)c(-n2nnc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1
InChIKey: WPRYUTCWSUWZES-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 397.4, ALogP 5.13, HBA 5, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccccc3Cl)C2=O)cc1
InChIKey: ZWTVEFPOKCKQCX-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.95, ALogP 4.94, HBA 5, HBD 3, PSA 116.17, QED 0.29
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)c[n+]1[O-]
InChIKey: KMLFAHIIJSUUPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.85, ALogP 3.41, HBA 4, HBD 0, PSA 73.97, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3=O)c2)CC1
InChIKey: RTJRXNDVJCWGSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine D2 receptors in rat brain synaptosomal preparations
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.59, ALogP 4.31, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1
InChIKey: LQQIVYSCPWCSSD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 3.27, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC[C@@H](NC(=O)c1c(OCC(=O)N(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: YZQVQAWUROJSSE-HSZRJFAPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 467.57, ALogP 5.25, HBA 4, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): O=P(O)(O)C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: PIBUIEXHVFJHNQ-PMCHYTPCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.51, ALogP 4.64, HBA 5, HBD 4, PSA 124.02, QED 0.22
Compound (SMILES): O=C(NC1(c2ccccc2)CCCC1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ZBQUMSRXWHJZNL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.5, ALogP 6.1, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CCN(c1nc(C)cc(-c2cccc(-c3ccccc3)c2)n1)c1ccc(C(C)C)cc1Br
InChIKey: YOKJRWMRIDYMAO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 486.46, ALogP 8.16, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
InChIKey: VTUSIVBDOCDNHS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 276.42, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2cc(O[C@@H]3CCNC3)cnc2Cl)cc1
InChIKey: QEHPFSYDPGOMJI-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 299.76, ALogP 3.01, HBA 4, HBD 1, PSA 57.94, QED 0.89
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1
InChIKey: DEOUWUDKEXZNGU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 396.92, ALogP 3.93, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): O=C(NC(CO)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: JSKGHIBKIMBGMC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.44, ALogP 4.37, HBA 3, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Affinity of [125I]-MePhe7-NKB towards Tachykinin receptor 3-CHO cell membranes(n=3-8)
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: FCKWIJHXSVVEMN-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 382.42, ALogP 4.46, HBA 3, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(Cc3ccccc3)C2=O)cc1
InChIKey: BNZDCQLEHKLBPD-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.53, ALogP 4.28, HBA 5, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): CCN(c1nc(C)nc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)C)cc1Br
InChIKey: WUYNBOMGGUZZDH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 479.34, ALogP 6.91, HBA 4, HBD 0, PSA 41.91, QED 0.4
Compound (SMILES): C=Cc1cc(O[C@@H]2CCNC2)cnc1Cl
InChIKey: WLYXYXLPDRDBJI-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 224.69, ALogP 2.12, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): C=Cc1cncc(O[C@@H]2CCNC2)c1
InChIKey: ONYKZQLUZOPYAK-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 190.25, ALogP 1.47, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): COc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1
InChIKey: TWVZSUBLDQVWIL-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 482.53, ALogP 4.3, HBA 6, HBD 3, PSA 125.4, QED 0.29
Compound (SMILES): O=P(O)(O)C(Cc1ccccc1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: NAOAQOAPOBTFLY-ZMFCMNQTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.45, ALogP 3.49, HBA 5, HBD 4, PSA 124.02, QED 0.29
Compound (SMILES): O=P(O)(O)CN[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: UUMKQZVEZSXWBY-OAHLLOKOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.33, ALogP 1.88, HBA 5, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-GRGSLBFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of 2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-penta-1,3-dien-1-yl)-1-(6-((6-((6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3-methyl-1,2,3,4,5,6,7,7a-octahydro-4a,7-ethano-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamido)hexyl)-amino)-6-oxohexyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate,2,2,2-Trifluoroacetate Salt from human MOR expressed in HEK293 cells by Cheng-Prusoff analysis
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): O=c1oc(NC2CCSC2)nc2ccccc12
InChIKey: SKXNLHODHAYXJP-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 248.31, ALogP 2.11, HBA 5, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): C#Cc1cc(O[C@@H]2CCNC2)cnc1Cl
InChIKey: YTDGVDAXBVVHBU-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 222.67, ALogP 1.46, HBA 3, HBD 1, PSA 34.15, QED 0.61
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccn2)n1)c1c(Br)cc(OC)cc1OC
InChIKey: QWILMSSOCSTMFQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 429.32, ALogP 4.78, HBA 6, HBD 0, PSA 60.37, QED 0.56
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2OC)n1)c1c(Br)cc(OC)cc1OC
InChIKey: BLZURCDEJGRCOY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 458.36, ALogP 5.4, HBA 6, HBD 0, PSA 56.71, QED 0.47
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(F)cc3)CC2)C(=O)N1
InChIKey: VTMACVBTDNAUST-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 380.46, ALogP 3.41, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: KIBLABCMQPRMIQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.37, ALogP 4.04, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=P(O)(O)C(Cc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: UGLAENRVRPVULB-PMCHYTPCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.51, ALogP 4.64, HBA 5, HBD 4, PSA 124.02, QED 0.22
Compound (SMILES): N#Cc1ccc(-c2cncc(O[C@@H]3CCNC3)c2)cc1
InChIKey: GTALLYDLVPQOJQ-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 265.32, ALogP 2.36, HBA 4, HBD 1, PSA 57.94, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): COC(=O)c1cccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)c1
InChIKey: VARMXYGMDYVGES-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 510.54, ALogP 4.07, HBA 7, HBD 3, PSA 142.47, QED 0.21
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(Cl)ccc12
InChIKey: SRYVYWWOTUUJAA-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 398.59, ALogP 4.19, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(O[C@@H]3CCNC3)cnc2Cl)c1
InChIKey: RNYYNWBVOSEFNS-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 304.78, ALogP 3.15, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): COc1cccc(-c2cncc(O[C@@H]3CCNC3)c2)c1
InChIKey: RJJJDSXETUUDEB-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 270.33, ALogP 2.5, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): C#Cc1cncc(O[C@@H]2CCNC2)c1
InChIKey: GPTBZHNSJACGDU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 188.23, ALogP 0.8, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1cncc(O[C@H]2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(-c4cc5ccccc5s4)ccc3c2O)cc1
InChIKey: GMOUSMQVYSYGJZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 570.67, ALogP 7.58, HBA 7, HBD 4, PSA 128.98, QED 0.11
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: FHHVMVKHXJMNJE-HNNXBMFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase at 30 mg/kg dose
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.3, ALogP 2.07, HBA 3, HBD 4, PSA 106.86, QED 0.58
Compound (SMILES): CNC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SJGDVQIERSGJRH-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.46, ALogP 4.12, HBA 3, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1-c1ccc2c(c1)OCO2
InChIKey: ZZRSXIKVCROVPL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.37, ALogP 4.45, HBA 6, HBD 1, PSA 79.15, QED 0.55
Compound (SMILES): N#Cc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)nc2c1
InChIKey: YLOUXWDWVIVUCW-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.49, ALogP 4.57, HBA 7, HBD 4, PSA 152.77, QED 0.3
Compound (SMILES): CC1C(O)=C(C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C(=O)N1c1ccccc1
InChIKey: KGJMRHPWMFBOSE-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.53, ALogP 4.68, HBA 5, HBD 3, PSA 116.17, QED 0.31
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(Cl)cc3c2O)cc1
InChIKey: PRWWKHCRGPNWHZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 472.93, ALogP 5.36, HBA 6, HBD 4, PSA 128.98, QED 0.28
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: BLUAFEHZUWYNDE-NNWCWBAJSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3cc(OCc4ccccc4)ccc32)cc1
InChIKey: GTEPOVNRRKKMRR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 507.54, ALogP 6.37, HBA 6, HBD 1, PSA 79.15, QED 0.26
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccccc1
InChIKey: WWKGLBHTXYOGOC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.39, ALogP 4.78, HBA 4, HBD 1, PSA 60.69, QED 0.56
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)c1ccccc1I
InChIKey: RYOAAYBGLPHYES-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.17, ALogP 3.56, HBA 4, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): Cc1cc(C)c(-n2c(C)c(C)c3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1
InChIKey: MAZMGXJNKUIQIQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 423.48, ALogP 6.96, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(C(=O)O)n2-c1ccc2c(c1)OCO2
InChIKey: SJNXUOVAWKQPAI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.44, ALogP 4.75, HBA 7, HBD 1, PSA 88.38, QED 0.46
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)O)c1ccccc1
InChIKey: WZJFKVHMXBGZBQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.48, ALogP 2.45, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): CCN(c1nc2ccccc2c(=O)o1)c1ccccc1I
InChIKey: QNNNJODVFGYWMQ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 392.2, ALogP 3.95, HBA 4, HBD 0, PSA 46.34, QED 0.63
Compound (SMILES): CN1CCC(Oc2cccnc2)C1
InChIKey: IQCQHGQPQPBWLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 178.24, ALogP 1.16, HBA 3, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): CC(C)N1CCC(Oc2cccnc2)C1
InChIKey: QAHVCSGRTAMUOX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 1.94, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc(OCc3ccccc3)ccc2n1Cc1ccc2c(c1)OCO2
InChIKey: KJKWFAMWOYDQGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 521.53, ALogP 6.09, HBA 7, HBD 1, PSA 88.38, QED 0.28
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIKey: VAUAHCPPOSPALR-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.61, ALogP 4.12, HBA 7, HBD 3, PSA 128.64, QED 0.26
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3c(-c4cccc5ccccc45)cccc3c2O)cc1
InChIKey: SUHPITKDJDPSSO-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 564.64, ALogP 7.52, HBA 6, HBD 4, PSA 128.98, QED 0.12
Compound (SMILES): CCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1
InChIKey: NBTRKUWYJXBILO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 408.55, ALogP 6.74, HBA 2, HBD 1, PSA 41.99, QED 0.37
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc(I)c3c2O)cc1
InChIKey: JTTOVWOQLFZCMJ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 564.38, ALogP 5.31, HBA 6, HBD 4, PSA 128.98, QED 0.18
Compound (SMILES): O=P(O)(O)C(Cc1cccc2c1OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: XVTHDQIYTRAPLI-PSDZMVHGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.46, ALogP 3.22, HBA 7, HBD 4, PSA 142.48, QED 0.26
Compound (SMILES): Clc1cccc(-c2cc(O[C@@H]3CCNC3)cnc2Cl)c1
InChIKey: LJLVBFALIQBYLL-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 309.2, ALogP 3.8, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc2c(c1)OCO2
InChIKey: ARFKWLZSBLEADD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.4, ALogP 4.51, HBA 6, HBD 1, PSA 79.15, QED 0.53
Compound (SMILES): CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](CC)c1ccccc1
InChIKey: RVDBXUCLTPUWIX-HSZRJFAPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 394.52, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2c(c1)OCO2
InChIKey: LQWGCVIETCFLOP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.48, ALogP 5.3, HBA 7, HBD 1, PSA 88.38, QED 0.39
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4csc5ccccc45)cc3c2O)cc1
InChIKey: XKEKDOOIDKQCJH-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 570.67, ALogP 7.58, HBA 7, HBD 4, PSA 128.98, QED 0.11
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccccc3c2O)cc1
InChIKey: SZODDCZBJZECSE-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 438.48, ALogP 4.7, HBA 6, HBD 4, PSA 128.98, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): Clc1cccc(-c2cncc(O[C@@H]3CCNC3)c2)c1
InChIKey: WYVKGTMVRMKRMJ-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 274.75, ALogP 3.14, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)nc(-c3ccccc3C(F)(F)F)c12
InChIKey: UYHYUBLUFSCELL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.76, ALogP 7.49, HBA 5, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc(Cl)c3c2O)cc1
InChIKey: BCEFOWAVZYKANB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.93, ALogP 5.36, HBA 6, HBD 4, PSA 128.98, QED 0.28
Compound (SMILES): O=c1oc(Nc2c(Cl)cccc2Cl)nc2cc(Cl)ccc12
InChIKey: RXVZCTVLXXWEJF-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.58, ALogP 4.89, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Br)cc3)C2=O)cc1
InChIKey: UEIGNLQJKRAZMZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.4, ALogP 5.05, HBA 5, HBD 3, PSA 116.17, QED 0.26
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(C(F)(F)F)ccc3c2O)cc1
InChIKey: YHDUPJANYHVWAA-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 506.48, ALogP 5.72, HBA 6, HBD 4, PSA 128.98, QED 0.24
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: DMJNPPHUVMMIEQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 463.38, ALogP 3.5, HBA 8, HBD 0, PSA 78.19, QED 0.48
Compound (SMILES): O=P(O)(O)C(Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: VICZFKNTXNDQOA-PPUHSXQSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 493.46, ALogP 3.22, HBA 7, HBD 4, PSA 142.48, QED 0.26
Compound (SMILES): Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccncc1
InChIKey: XVYPXIBYGFWIKK-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 275.74, ALogP 2.54, HBA 4, HBD 1, PSA 47.04, QED 0.87
Compound (SMILES): CC(C)c1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1
InChIKey: JNXYQVOTJPMXRQ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 494.59, ALogP 5.41, HBA 5, HBD 3, PSA 116.17, QED 0.25
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(-c4ccc5ccccc5c4)ccc3c2O)cc1
InChIKey: PVXDUPRKROYCSC-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 564.64, ALogP 7.52, HBA 6, HBD 4, PSA 128.98, QED 0.12
Compound (SMILES): Cc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1
InChIKey: MXDRKNALGWEWMP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 466.53, ALogP 4.6, HBA 5, HBD 3, PSA 116.17, QED 0.31
Compound (SMILES): COc1ccc(-c2c(C(=O)O)n(-c3ccc4c(c3)OCO4)c3ccc(OC)cc23)cc1
InChIKey: ALNZRBOFBJCSQN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.42, ALogP 4.74, HBA 6, HBD 1, PSA 79.15, QED 0.51
Compound (SMILES): c1cc(-c2cncc(O[C@@H]3CCNC3)c2)ccn1
InChIKey: FJCJTVWDUMXKHO-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 241.29, ALogP 1.88, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2cc(Cl)c(Cl)cc12
InChIKey: LSPKRLJAHNETQS-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.58, ALogP 4.89, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2cc(Cl)ccc12
InChIKey: RUZMMGYEGZJXRA-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.14, ALogP 4.24, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(-c3ccc4c(c3)OCO4)c2cc1OC
InChIKey: XSMIQRFUKYUGQY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.43, ALogP 4.47, HBA 8, HBD 1, PSA 97.61, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C(=O)O)n(-c3ccc4c(c3)OCO4)c3ccc(OCc4ccccc4)cc23)cc1
InChIKey: FDYWAWOHWCVFHZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 493.52, ALogP 6.31, HBA 6, HBD 1, PSA 79.15, QED 0.29
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4ccc5ccccc5c4)cc3c2O)cc1
InChIKey: IWXKKPOIHFJXKY-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 564.64, ALogP 7.52, HBA 6, HBD 4, PSA 128.98, QED 0.12
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4ccc(Cl)cc4)cc3c2O)cc1
InChIKey: DMYGJZICJJUYIE-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.02, ALogP 7.02, HBA 6, HBD 4, PSA 128.98, QED 0.14
Compound (SMILES): CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1
InChIKey: RVDBXUCLTPUWIX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.52, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): Cc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCn4cnnn4)cc3)C2=O)cc1
InChIKey: QSLFONCRUDTNTR-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 490.56, ALogP 3.81, HBA 8, HBD 2, PSA 122.47, QED 0.29
Compound (SMILES): Cc1ccc2nc(Nc3ccccc3I)oc(=O)c2c1
InChIKey: JYFKKMLWVGLSMK-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 378.17, ALogP 3.84, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc3ccccc3cc12
InChIKey: AEMRKAJMXFCCAC-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.2, ALogP 4.69, HBA 4, HBD 1, PSA 55.13, QED 0.38
Compound (SMILES): CC(CC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C1CCC1)C(=O)N1CCCC1C(=O)O.O=C(O)C(F)(F)F
InChIKey: LTTFDIISGWSDOQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound was evaluated for inhibition of porcine plasma Angiotensin I converting enzyme by using fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.68, ALogP 1.8, HBA 6, HBD 4, PSA 158.9, QED 0.25
Compound (SMILES): CC(C)(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: OANJUTXTFBBMAY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 366.46, ALogP 5.57, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccc2c(c1)OCO2
InChIKey: JNPFHSPAJLZJHE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 459.45, ALogP 5.24, HBA 7, HBD 1, PSA 88.38, QED 0.42
Compound (SMILES): Nc1cccc2nc(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)c12
InChIKey: AVXHFFWEZQHYML-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 453.5, ALogP 4.28, HBA 7, HBD 5, PSA 155, QED 0.21
Compound (SMILES): CCN1CCC(Oc2cccnc2)C1
InChIKey: NGSIOFODGXAYEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73