lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(CCC)c12
InChIKey: PDQROBSEKWMAGH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 447.45, ALogP 7.53, HBA 4, HBD 0, PSA 33.95, QED 0.32
Compound (SMILES): CC(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1
InChIKey: NURMJRRGLNBYOV-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 257.29, ALogP 1.29, HBA 4, HBD 2, PSA 70.56, QED 0.8
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccc(F)cc12)NC(=O)c1cnc2ccccc2c1
InChIKey: HLGLLUXNZKBHDU-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 516.66, ALogP 6.41, HBA 3, HBD 2, PSA 78.09, QED 0.2
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cc(O)c2cccc(O)c2n1
InChIKey: GEEJEIXMVFCBTO-GOSISDBHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.57, ALogP 3.82, HBA 6, HBD 4, PSA 140.06, QED 0.31
Compound (SMILES): c1ccc(CCCN2CCN(c3ccc4ccccc4c3)CC2)cc1
InChIKey: HHQLJSVFIZMGCH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3cccc(F)c3O2)CC1
InChIKey: MVTOIWYCUADBKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.47, ALogP 3.48, HBA 5, HBD 1, PSA 42.96, QED 0.82
Compound (SMILES): COc1ccccc1NCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: TYCFPCOJYDWOEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.48, ALogP 3.66, HBA 5, HBD 1, PSA 42.96, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c1cccnc1
InChIKey: JRTFWXSLVFPRGP-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P01130
Assay: Concentration at which one-half of the maximum Low density lipoprotein receptor is upregulated in HepG2 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.48, ALogP 4.94, HBA 3, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccccc3)[C@@H](C)C2)CC1
InChIKey: GULMMOWWLOPXLP-GOTSBHOMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 419.61, ALogP 4.68, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: XRGFEWIERJRPFJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for its inhibitory activity against thymidylate synthase(TS) derived from K562 cells.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.47, ALogP 1, HBA 9, HBD 5, PSA 191.86, QED 0.26
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: XOKMDOXIMWIBTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 271.28, ALogP 2.24, HBA 3, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: GNKBIOXXCOOUOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 257.29, ALogP 2.55, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): Cc1cc(C)c2cccc(-c3ccc(Cl)cc3Cl)c2n1
InChIKey: AXVLSPGCQJFELF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 302.2, ALogP 5.83, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(CNCC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: QHSQQOSVPLHIRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 501.64, ALogP 3.26, HBA 7, HBD 4, PSA 111.1, QED 0.27
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Cl)cc1
InChIKey: CXQJGJMKSNFPQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 261.71, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Br)cc1
InChIKey: NUDSGDYZHKNNPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 306.16, ALogP 3.3, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Nc1cccc(-c2cc(=O)c3c(N)c(O)c(N)cc3o2)c1
InChIKey: HEQIBPLIDSTDLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of protein-tyrosine activity of p56lck enzyme in presence of 50 uM ATP
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 283.29, ALogP 1.91, HBA 6, HBD 4, PSA 128.5, QED 0.4
Compound (SMILES): CC(=O)NC1C(Oc2cccc3ccccc23)OC(CO)C(O)C1O
InChIKey: QJRYPNZYBXWKEV-UHFFFAOYSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P08037
Assay: Compound was tested for the inhibition recombinant bovine beta -1,4 -galactosyl transferase (beta-1,4-GalT)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 347.37, ALogP 0.16, HBA 6, HBD 4, PSA 108.25, QED 0.63
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
InChIKey: WDZSPNFWRVITEJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity in LLC-PK1 cells by SERT binding assay by using [125I]IDAM as a radioligand
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 399.3, ALogP 4, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): c1cnc(NCCc2c[nH]cn2)cn1
InChIKey: NPHHPAOQZWYINV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 189.22, ALogP 0.85, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Cc1cnc(C)c(NCCc2c[nH]cn2)n1
InChIKey: ZQBHMILYTFLHIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki ~ 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 217.28, ALogP 1.47, HBA 4, HBD 2, PSA 66.49, QED 0.81
Compound (SMILES): COc1ccc(Oc2cccc(F)c2CNc2ccc(CNC(=O)CO[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc2)c(C(=O)O)c1
InChIKey: QCBLTCFSOCTHJG-XJUCSQNASA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 592.71, ALogP 7.03, HBA 6, HBD 3, PSA 106.12, QED 0.2
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1cccc(C)c1
InChIKey: MJFWJRHZFCTBNY-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.67, ALogP 6.42, HBA 2, HBD 3, PSA 77.23, QED 0.25
Compound (SMILES): Clc1ccc(N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NAFPAUNPTMADIM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Br)cc3)[C@@H](C)C2)CC1
InChIKey: RKSSDOVJRLDBOC-VXKWHMMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 498.51, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): NC(=O)c1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: HGEJNHUGVPFHIF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 270.29, ALogP 1.64, HBA 3, HBD 3, PSA 100.87, QED 0.79
Compound (SMILES): COc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: LNEGUELCSBLRLU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.2, ALogP 5.53, HBA 2, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): CSc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: RJBIUSLAWHJLED-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.27, ALogP 6.24, HBA 2, HBD 0, PSA 12.89, QED 0.51
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: XRJLOZVVSVUPJT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 387.35, ALogP 7.14, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): OC1(CNCc2ccccn2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: PUWRXPQTSPCWGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.57, ALogP 2.69, HBA 7, HBD 3, PSA 94.89, QED 0.37
Compound (SMILES): CCOC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1)c1ccccc1
InChIKey: BNTFCCSMRNSBKQ-VSGBNLITSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 520.59, ALogP 4.48, HBA 5, HBD 3, PSA 113.18, QED 0.25
Compound (SMILES): COc1ccccc1SCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Inhibition of Matrix metalloprotease-11
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)s2)nc1
InChIKey: NZXFROYSERACSM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 571.75, ALogP 5.58, HBA 10, HBD 1, PSA 116.19, QED 0.19
Compound (SMILES): CCCCC1=NC2(CCCC2)CN1Cc1ccc(-c2ccccc2C(=O)C(C)(C)C)cc1
InChIKey: DYURUOUOBVIGCU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.64, ALogP 7.3, HBA 3, HBD 0, PSA 32.67, QED 0.43
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: AALFMEWGNSLWHS-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 430.39, ALogP 5.74, HBA 3, HBD 0, PSA 29.54, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: QXHNYZQKWOKULQ-FVHDNLHISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13
Compound (SMILES): CCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XAANVAVVCXGDGH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.4, ALogP 3.95, HBA 4, HBD 2, PSA 92.42, QED 0.66
Compound (SMILES): CCCc1nc(C(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: AKBCFEJJFRYVQQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 408.45, ALogP 4, HBA 5, HBD 3, PSA 112.65, QED 0.52
Compound (SMILES): COc1ccccc1Sc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1
InChIKey: VPKFBXMVSAVCOM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 646.59, ALogP 5.75, HBA 10, HBD 1, PSA 125.42, QED 0.2
Compound (SMILES): Cc1cccc(O)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1
InChIKey: KFQDPQKXTSWQOC-SFTDATJTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 561.51, ALogP 5.07, HBA 4, HBD 1, PSA 47.02, QED 0.53
Compound (SMILES): COc1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1
InChIKey: CAUVIHGEFYOEKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 1, PSA 42.96, QED 0.85
Compound (SMILES): CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccco2)nc1
InChIKey: BLWJVNAITNJJCT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 541.66, ALogP 4.8, HBA 10, HBD 1, PSA 129.33, QED 0.22
Compound (SMILES): Nc1nccn2ccnc12
InChIKey: RZLXZEJRGRNLQR-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant His-tagged MTH1 expressed in Escherichia coli BL21 using dGTP as substrate after 15 mins by malachite green reagent-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 134.14, ALogP 0.31, HBA 4, HBD 1, PSA 56.21, QED 0.56
Compound (SMILES): CCCCC1NC(=O)C2(CCCC2)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ILERVMNMFVURPH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.53, ALogP 4.81, HBA 3, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): CCCCC1NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XAAHVRZYKXNCEC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.53, ALogP 4.81, HBA 3, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(OC)c1.O=C(O)/C=C/C(=O)O
InChIKey: DXGFLMIDYUDUND-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 460.41, ALogP 5.75, HBA 4, HBD 0, PSA 38.77, QED 0.22
Compound (SMILES): CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc3ccccc3c2)nc1
InChIKey: TVXAWYDKBYREKO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 601.75, ALogP 6.36, HBA 9, HBD 1, PSA 116.19, QED 0.14
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OFYWYKMCRWMPPQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.49, ALogP 3.99, HBA 6, HBD 2, PSA 109.58, QED 0.45
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSc1ccccc1OC(F)(F)F)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: NRVATKFKFLOMDK-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Inhibition of Matrix metalloprotease-11
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 782.78, ALogP 6.75, HBA 7, HBD 5, PSA 172.84, QED 0.05
Compound (SMILES): Oc1ccc([C@H]2NC=N[C@H]2c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: AKCOSDIBWNSUIS-GASCZTMLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.18, ALogP 3.82, HBA 4, HBD 3, PSA 64.85, QED 0.79
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: RRIKTUPIONWPNS-JGCGQSQUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 651.83, ALogP 8.33, HBA 6, HBD 2, PSA 121.23, QED 0.06
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCCCC4)nc3)n2)cc(OC)c1OC
InChIKey: WAHLWLPSRKKGGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa phosphorylation of polyGly-Tyr.
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.5, ALogP 4.3, HBA 8, HBD 1, PSA 81.63, QED 0.6
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCN[C@@H](C(C)C)C4)nc3)n2)cc(OC)c1OC
InChIKey: CJLJEGRZOFWVRO-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa phosphorylation of polyGly-Tyr.
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 464.57, ALogP 3.74, HBA 9, HBD 2, PSA 93.66, QED 0.52
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(C)cc1
InChIKey: XCPYSVOYIFJBJJ-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.67, ALogP 6.42, HBA 2, HBD 3, PSA 77.23, QED 0.25
Compound (SMILES): Clc1ccccc1N1CCC(CNCC2COc3ccccc3O2)CC1
InChIKey: CSWPZFOPVQMWKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.9, ALogP 3.99, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccncc2)nc1
InChIKey: GACZLMXVTORVRP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 552.68, ALogP 4.61, HBA 10, HBD 1, PSA 129.08, QED 0.22
Compound (SMILES): OC1(CNCC2CC2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: NFKBTQGLVYZHDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 408.55, ALogP 2.51, HBA 6, HBD 3, PSA 82, QED 0.51
Compound (SMILES): CN(CC1CC1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: NCNIPOTXQREMHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 422.58, ALogP 2.85, HBA 6, HBD 2, PSA 73.21, QED 0.55
Compound (SMILES): CC(C)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)c(NCCO)c1
InChIKey: UVPCKMJVJLKETQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required for 50% inhibitory effect on Dopamine receptor D2 determined in competition experiments with [3H]raclopride
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 507.63, ALogP 4.76, HBA 5, HBD 2, PSA 55.81, QED 0.44
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: LYOALEBGXHPTDB-LSQMVHIFSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 577.52, ALogP 2.97, HBA 6, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2cccs2)nc1
InChIKey: QJOCZMWMMREHAY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 557.72, ALogP 5.27, HBA 10, HBD 1, PSA 116.19, QED 0.21
Compound (SMILES): C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O
InChIKey: LLECTTOFSXVBBY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.5, ALogP 4.46, HBA 6, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): Nc1cccc(-c2cc(=O)c3cc(N)c(O)cc3o2)c1
InChIKey: PQNPYVSRVAECJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): Nc1cccc(-c2cc(=O)c3cc(N)ccc3o2)c1
InChIKey: JHCRMYACOBDZEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 2.62, HBA 4, HBD 2, PSA 82.25, QED 0.65
Compound (SMILES): Oc1ccc([C@@H]2N=CN[C@@H]2c2c(Cl)cc(O)cc2Cl)c(F)c1
InChIKey: NMMPARYIHIERHQ-LSDHHAIUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.17, ALogP 3.96, HBA 4, HBD 3, PSA 64.85, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)C1CN(Cc2csc3ncccc23)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
InChIKey: CVHFWKHAVARIHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for 50% inhibition of Protease
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 669.89, ALogP 4.08, HBA 8, HBD 4, PSA 118.03, QED 0.19
Compound (SMILES): CCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(SC)cn2)cc1
InChIKey: DMGFBAJASZHOPO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 579.75, ALogP 5.77, HBA 9, HBD 1, PSA 116.19, QED 0.17
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(N)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: ROFGUUIGELBBOO-QTSVPKBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 667.88, ALogP 4.26, HBA 8, HBD 3, PSA 146.14, QED 0.14
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: RCQLAAXIDVMGRW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 625.53, ALogP 5.39, HBA 10, HBD 1, PSA 129.08, QED 0.2
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)ccc12
InChIKey: KBLXXSRPZBDWLT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.38, ALogP 5.92, HBA 4, HBD 0, PSA 34.59, QED 0.44
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: FQJFTSMSJXOYME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 317.39, ALogP 4.14, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: YFXWYMXXKFMSOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 325.29, ALogP 3.37, HBA 3, HBD 2, PSA 67.01, QED 0.89
Compound (SMILES): CCCN(Cc1ccccc1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: BPZAIIKWRAQHRZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.4, ALogP 7.93, HBA 2, HBD 0, PSA 16.13, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)Cc1cccs1)C(N)=O
InChIKey: FIVRWDQFTCJMDY-ZMVGRULKSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 625.59, ALogP 2.03, HBA 7, HBD 5, PSA 159.85, QED 0.19
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QXDVFVPLVKRBAS-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 546.13, ALogP 6.12, HBA 4, HBD 2, PSA 99.34, QED 0.25
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TNF-alpha converting enzyme(pTACE).
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1/C=C(\C#N)c1ccc2c(c1)OCO2
InChIKey: XNVQDLQCRAIBMQ-LPYMAVHISA-N
Target: Low-density lipoprotein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P01130
Assay: Concentration at which one-half of the maximum Low density lipoprotein receptor is upregulated in HepG2 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.52, ALogP 6.09, HBA 4, HBD 1, PSA 71.35, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2[nH]c(-c3ccccc3)nc21
InChIKey: WQKYRUYHWSIGAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 242.24, ALogP 0.62, HBA 4, HBD 2, PSA 83.54, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3ccccc32)cc1
InChIKey: DRUUKEYPRCPVJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.49, ALogP 2.94, HBA 5, HBD 1, PSA 71.41, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)cc1
InChIKey: ALQRUULAVXAWSN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expressed in Baculovirus-infected insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.55, ALogP 3.92, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): CCCCC1=NC(C(C)C)(C(C)C)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: VOQCUZNBKUMNFM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.58, ALogP 6.03, HBA 3, HBD 1, PSA 69.97, QED 0.52
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: DOJHCLMMZBGBQY-WLZLZCSNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50  430 nM (pChEMBL 6.367000102996826)
Descriptors: MW 650.82, ALogP 5.15, HBA 7, HBD 3, PSA 140.35, QED 0.14
Compound (SMILES): CCCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cncc(NC(=O)c2cccc3ccccc23)c1=O
InChIKey: COJAOVOMYDQDFS-PVCWFJFTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 584.63, ALogP 3.99, HBA 8, HBD 3, PSA 156.69, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(O)O)C(C)C
InChIKey: TUMYCYGEAGXTOE-ONLUTQHPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 797.84, ALogP -2.57, HBA 13, HBD 10, PSA 332, QED 0.06
Compound (SMILES): CC[C@@H](C(=O)NC(CC(=O)O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: KJECINJFNZWONV-CPRJBALCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 582.66, ALogP 3.57, HBA 7, HBD 4, PSA 146.6, QED 0.17
Compound (SMILES): CCCCN(c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12)C(CC)CC
InChIKey: VAUWQLIVQZLRBP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.43, ALogP 7.05, HBA 4, HBD 0, PSA 33.95, QED 0.38
Compound (SMILES): CCCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: WJRNESDDMLZGJN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 433.43, ALogP 7.05, HBA 4, HBD 0, PSA 33.95, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nccs1
InChIKey: ZIKNNGULEXDFKD-ZVZYQTTQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 504.57, ALogP 1.74, HBA 8, HBD 4, PSA 163.79, QED 0.32
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)cccc12
InChIKey: NSVXDUOFUGHLQP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 378.52, ALogP 5.85, HBA 4, HBD 0, PSA 34.59, QED 0.49
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)SCCS3)ccc21
InChIKey: NWFLPURWUQNLIV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.62, ALogP 6.41, HBA 3, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C(C[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: PUKQZUALFZRFQE-KKVAFCGZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 1.24, HBA 6, HBD 4, PSA 117.12, QED 0.43
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2Oc2ccccc2C(=O)O)cc1
InChIKey: HUGMEDDMIOXSGE-YETRJBRWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 589.69, ALogP 6.79, HBA 7, HBD 3, PSA 140.03, QED 0.15
Compound (SMILES): COc1cccc(CNc2ccc(CNC(=O)CO[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc2)c1Oc1ccc(N)cc1C(=O)O
InChIKey: SEWAYSRZJGUAAV-YETRJBRWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 589.73, ALogP 6.47, HBA 7, HBD 4, PSA 132.14, QED 0.17
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2c(F)cccc2Oc2c(O)cccc2C(=O)O)cc1
InChIKey: MGROGDYEVRLUOO-ARRMVWEYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 578.68, ALogP 6.73, HBA 6, HBD 4, PSA 117.12, QED 0.19
Compound (SMILES): COc1ccc(Oc2ccccc2CNc2ccc(CNC(=O)CO[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc2)c(C(=O)O)c1
InChIKey: JMVJIRGEHBSRSB-GKSNETIJSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.72, ALogP 6.89, HBA 6, HBD 3, PSA 106.12, QED 0.2
Compound (SMILES): CCN(CC)CCc1cn(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12
InChIKey: VUHRQSCYPHRQEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.54, ALogP 3.72, HBA 5, HBD 1, PSA 71.41, QED 0.61
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1cc(OC[C@@H](O)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)c(C)c(C)c1N
InChIKey: BHVJEDVPEXXDDP-LPCSYZHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required for 50% inhibitory effect on Dopamine receptor D2 determined in competition experiments with [3H]raclopride
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.62, ALogP 4.49, HBA 5, HBD 2, PSA 61.96, QED 0.47
Compound (SMILES): Cn1cnc2[nH]c(=O)[nH]c(=O)c21
InChIKey: PFWLFWPASULGAN-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Inhibition of GDA by colorimetric assay
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: SZDSZANBPSTTSH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 391.35, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn(C)n2)cc1
InChIKey: PRGCYHZKGCRFQQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 442.57, ALogP 4.79, HBA 6, HBD 0, PSA 76.27, QED 0.53
Compound (SMILES): CCCCC1=NC(CCC)(CCC)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UVJGLBZADFJNOL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.58, ALogP 6.32, HBA 3, HBD 1, PSA 69.97, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)COC(=O)CCc1ccccc1
InChIKey: VMLHVWHTPKPEDC-SBJNEVENSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 583.64, ALogP 2.15, HBA 8, HBD 4, PSA 177.2, QED 0.22
Compound (SMILES): Cc1cc(NCc2ccc(O)cc2)c2c(n1)c(-c1ccc(Cl)cc1Cl)nn2C
InChIKey: LOVIISDOIGROSZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.31, ALogP 5.57, HBA 5, HBD 2, PSA 62.97, QED 0.46
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(SC)cn1
InChIKey: MNUSWHIXHRJVAB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 597.72, ALogP 5.35, HBA 11, HBD 1, PSA 134.65, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1cocn1
InChIKey: TZYJTYAWEYSZTP-QOKNQOGYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.5, ALogP 1.27, HBA 8, HBD 4, PSA 176.93, QED 0.32
Compound (SMILES): COC(=O)c1cc2ccccc2n1CCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIKey: GTJDGXMWBRZCMH-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 451.59, ALogP 4.97, HBA 5, HBD 0, PSA 57.53, QED 0.23
Compound (SMILES): Cc1ncc2c(n1)C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2
InChIKey: OCIKRCLBDNYUFW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]DAMGO as radioligand
Measurement: Ki = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 351.41, ALogP 1.41, HBA 6, HBD 2, PSA 78.71, QED 0.75
Compound (SMILES): CCCCC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KJSHBZLXBZYVMR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 367.92, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CN(CC1CCCCC1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: RJAHYDKBYWQINJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.66, ALogP 4.02, HBA 6, HBD 2, PSA 73.21, QED 0.5
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CVYMNORESIPOLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 621.92, ALogP 6.19, HBA 7, HBD 3, PSA 106.83, QED 0.12
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: ZEMXEKKUFDTRRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.52, ALogP 2.95, HBA 6, HBD 1, PSA 80.64, QED 0.64
Compound (SMILES): CCN(CC)CCc1cn(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC)cc12
InChIKey: OHORRLMJTXJOLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.57, ALogP 3.73, HBA 6, HBD 1, PSA 80.64, QED 0.55