lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CS(=O)(=O)Cc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: OOMPLEOVXWYGSB-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 595.71, ALogP 5.96, HBA 7, HBD 2, PSA 140.09, QED 0.13
Compound (SMILES): C/C(=N\OCc1ccccc1)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: FRFXBSNJZNSORB-NYBZFNKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.43, ALogP 4.36, HBA 4, HBD 1, PSA 59.5, QED 0.35
Compound (SMILES): CC(NO)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)C(=O)O
InChIKey: NUANFGCKGMSBAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 261.32, ALogP 2.46, HBA 4, HBD 3, PSA 70.17, QED 0.53
Compound (SMILES): CC(C)(C)c1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: OKOSYWZSCFVGIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.41, ALogP 2.68, HBA 5, HBD 1, PSA 72.16, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c1ccccc1
InChIKey: GSMUWBHZARSZAD-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.49, ALogP 5.55, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c1ccc(CO)cc1
InChIKey: DTMYYNRSZRIXNA-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.52, ALogP 5.04, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1c[nH]c2ccccc12
InChIKey: OSZKJFRWKIVKOT-MUUNZHRXSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 486.66, ALogP 6.2, HBA 2, HBD 3, PSA 80.99, QED 0.2
Compound (SMILES): c1cnc(NCC2CCN(CC3COc4ccccc4O3)CC2)nc1
InChIKey: OLBKIOIWVFSFFV-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 340.43, ALogP 2.44, HBA 6, HBD 1, PSA 59.51, QED 0.9
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)Cc1ccccc1)cn2S(=O)(=O)c1ccccc1
InChIKey: CMWBLLNCCOJNKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 434.56, ALogP 4.56, HBA 5, HBD 0, PSA 51.54, QED 0.41
Compound (SMILES): O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: QDCHOZJXLIIHRT-BJZITVGISA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.4, ALogP 1.22, HBA 5, HBD 5, PSA 118.89, QED 0.39
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(N)ccc3o2)cc1
InChIKey: FUTDIJXBLRBDGJ-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 252.27, ALogP 2.62, HBA 4, HBD 2, PSA 82.25, QED 0.65
Compound (SMILES): Clc1cccc(N2CCN(CCc3ccccc3)CC2)c1
InChIKey: NKMGWZZAFWDLFG-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N[C@H]2CC[C@@H](C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIKey: BUPGFPGPSLWKAG-SUYVIKNLSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.59, ALogP 5.07, HBA 6, HBD 3, PSA 130.8, QED 0.34
Compound (SMILES): CCCc1c(-c2ccccc2)[nH]c2ccc(CC(=O)O)cc12
InChIKey: KTUCGDFKCLFWOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 293.37, ALogP 4.41, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): O=C(O)/C=C/c1nc(CSCc2cccc(C(=O)O)c2)ccc1OCCCCCCCCc1ccccc1
InChIKey: WHBSXEGKJBUYRK-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 533.69, ALogP 7.27, HBA 5, HBD 2, PSA 96.72, QED 0.14
Compound (SMILES): CCCCC[C@@H]1N=C(N)[C@@H](O)[C@@H]1C
InChIKey: DBFJQSOVVMBTEE-VGMNWLOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 184.28, ALogP 1.3, HBA 3, HBD 2, PSA 58.61, QED 0.65
Compound (SMILES): CCCCC[C@H]1N=C(N)[C@H](O)[C@H]1C
InChIKey: DBFJQSOVVMBTEE-DJLDLDEBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 184.28, ALogP 1.3, HBA 3, HBD 2, PSA 58.61, QED 0.65
Compound (SMILES): NCCCP(=O)(O)CCC1CCCCC1
InChIKey: CEQJXYWPENAXQN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.29, ALogP 2.58, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): Cn1c(N)nc(Cc2ccc(CCCCO)cc2)c1Cc1ccccc1
InChIKey: DVCXAZMAWLJHDX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]LTB4
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 349.48, ALogP 3.5, HBA 4, HBD 2, PSA 64.07, QED 0.61
Compound (SMILES): CCCCCCCCCCCCOc1ccc(COc2cccc(C(=O)O)c2)nc1/C=C/C(=O)O
InChIKey: LTZUDQFNECYZMB-FBMGVBCBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 483.61, ALogP 6.76, HBA 5, HBD 2, PSA 105.95, QED 0.18
Compound (SMILES): CC1NC(C#N)(CO)C(O)C(O)C1O
InChIKey: FLLQOHSETIWKRT-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 202.21, ALogP -2.68, HBA 6, HBD 5, PSA 116.74, QED 0.32
Compound (SMILES): CC1NC(CO)(CNC(=O)[C@@H](N)CO)C(O)C(O)C1O
InChIKey: JBMBXISTZSRUKB-QKTGSRQTSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.32, ALogP -4.77, HBA 8, HBD 8, PSA 168.3, QED 0.25
Compound (SMILES): CC1C(O)C(O)C(O)C(CO)N1CC=O
InChIKey: TVTBPJSCVHDHKU-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 219.24, ALogP -2.67, HBA 6, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): CN(CC1CCN(c2ncccn2)CC1)CC1COc2ccccc2O1
InChIKey: LNKICWOWSGWZEK-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.45, ALogP 2.46, HBA 6, HBD 0, PSA 50.72, QED 0.82
Compound (SMILES): CC1Oc2ccccc2OC1CNCC1CCN(c2ncccn2)CC1
InChIKey: OGJLWAUKNAZCQP-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 354.45, ALogP 2.51, HBA 6, HBD 1, PSA 59.51, QED 0.89
Compound (SMILES): CC1(CNCC2CCN(c3ncccn3)CC2)COc2ccccc2O1
InChIKey: LDDHERVSSWYDKG-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 354.45, ALogP 2.51, HBA 6, HBD 1, PSA 59.51, QED 0.89
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(N)c(O)c(N)cc3o2)cc1
InChIKey: ALORFJGZFRLFCD-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 283.29, ALogP 1.91, HBA 6, HBD 4, PSA 128.5, QED 0.4
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: FQNJMOGJZPLYSU-MUUNZHRXSA-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 504.65, ALogP 6.34, HBA 2, HBD 3, PSA 80.99, QED 0.19
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N[C@H]2CC[C@H](C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIKey: BUPGFPGPSLWKAG-FEINNRIKSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.59, ALogP 5.07, HBA 6, HBD 3, PSA 130.8, QED 0.34
Compound (SMILES): CC1NC(CN)(CO)C(O)C(O)C1O
InChIKey: AZXFRLATBKJXFM-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 206.24, ALogP -3.25, HBA 6, HBD 6, PSA 118.97, QED 0.28
Compound (SMILES): C#CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: ZAZXEMSNSTVIIF-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 294.31, ALogP 0.73, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCCP(=O)(O)CCCN
InChIKey: FOYYKMGSECQQRD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 165.17, ALogP 1.02, HBA 2, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): CC(C)CP(=O)(O)CCCN
InChIKey: LPDXOZQQBPOYJU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 179.2, ALogP 1.26, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): COc1ccc(CCCCCCOc2ccc(CC(O)c3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: ULDKFHAEAGUNAW-BMRADRMJSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.59, ALogP 5.34, HBA 6, HBD 3, PSA 126.18, QED 0.18
Compound (SMILES): CCCCCCCCCCOc1ccc(CC(O)c2cccc(C(=O)O)c2)nc1CCC(=O)O
InChIKey: GJLKBNFXZMGTMV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 471.59, ALogP 5.59, HBA 5, HBD 3, PSA 116.95, QED 0.26
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(C(C)(C)C)ccn32)n(Cc2ccccc2)c1=O
InChIKey: GWMULTMVYLNOQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 receptor
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.49, ALogP 3.57, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-CBBWQLFWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: WSTYSIWMSQMTSY-YHUYYLMFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 395.5, ALogP 1.92, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): c1ccc(CCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: BBEVNYGQARSQPY-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 280.42, ALogP 3.44, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CNCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIKey: NMMKMIXTJVNFPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 344.44, ALogP 2.65, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: FJLSZBZWFBWFHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.44, ALogP 2.69, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(O)c2ccccc2n1
InChIKey: FTVPGDNDCBOJKY-MUUNZHRXSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 514.67, ALogP 5.97, HBA 4, HBD 3, PSA 98.32, QED 0.19
Compound (SMILES): c1ccc(N2CCN(CCCc3ccc4ccccc4c3)CC2)cc1
InChIKey: ZDMWBBFQNAAKPP-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(I)cc3)CC2)CC1
InChIKey: QRLCJGHAWBRZAF-UHFFFAOYSA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 517.46, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(Cl)cc1
InChIKey: MISMTJZRIUCAFB-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 497.08, ALogP 6.76, HBA 2, HBD 3, PSA 77.23, QED 0.23
Compound (SMILES): C=CCn1cnc2c1c(=O)[nH]c(=O)n2CC=C
InChIKey: YNBQDPJFVMRANZ-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 232.24, ALogP 0.26, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): CCCC(O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: ISAXNAOEOZWQDA-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 274.36, ALogP 3.25, HBA 3, HBD 2, PSA 58.14, QED 0.73
Compound (SMILES): CC(C)C(O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LKWCQYJVTLRMCS-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 274.36, ALogP 3.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CC(O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BSCZVQYLIWXEKA-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 246.31, ALogP 2.47, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: LDLBAAURBBVHGB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.38, ALogP 2.27, HBA 6, HBD 0, PSA 61.3, QED 0.58
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCC1
InChIKey: HFNDRZRVFPWCOA-DJKKODMXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.39, ALogP -0.01, HBA 11, HBD 2, PSA 153.24, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(-c3cccnc3)n2)cc(OC)c1OC
InChIKey: QJCXQYYKOKAXEK-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.37, ALogP 3.31, HBA 7, HBD 1, PSA 78.39, QED 0.74
Compound (SMILES): c1ccc(CCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: NICAAVHYYGSEJF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for its binding affinity towards Sigma opioid receptor in guinea pig brain membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 279.43, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)c1cnc2ccccc2c1
InChIKey: UOKGBYPOUSZWRS-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.53, ALogP 4.37, HBA 3, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CC1C(=O)Nc2ccccc21)NC(=O)c1cnc2ccccc2c1
InChIKey: ZNSOSUQNZXYTSJ-MPSNESSQSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 514.67, ALogP 5.67, HBA 4, HBD 2, PSA 91.4, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCc3ccccc3)CC2)c1
InChIKey: SQJJIPWVYJPFNA-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 334.38, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CC(C)c1cc(N(C)C)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: XUYUIENWKIFCGM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 471.36, ALogP 4.14, HBA 6, HBD 0, PSA 83.99, QED 0.61
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CNc3ccc(CCNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c1O2
InChIKey: IUTJWVIQZVFQDK-JKRTZJKASA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 674.79, ALogP 6.79, HBA 9, HBD 4, PSA 152.65, QED 0.12
Compound (SMILES): c1ccc(CN2CCNCC2)cc1
InChIKey: IQXXEPZFOOTTBA-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 = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 176.26, ALogP 1.09, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): COc1ccc(CCc2c(-c3ccccc3)[nH]c3ccc(CC(=O)O)cc23)cc1
InChIKey: YZLHLVJLTOPOHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity for murine PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.46, ALogP 5.26, HBA 2, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCc3ccc(F)cc3)c2c1
InChIKey: SQYVDOZLQKXMLV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.42, ALogP 5.53, HBA 1, HBD 2, PSA 53.09, QED 0.45
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2c1O[C@H](CCC(=O)O)CC2
InChIKey: YWYUQSGYKDEAMJ-QFIPXVFZSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibitory activity against human neutrophil LTB4 receptor binding
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 539.67, ALogP 5.37, HBA 6, HBD 2, PSA 103.32, QED 0.29
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3cccc(N)c3)nc2/C=C/C(=O)O)cc1
InChIKey: IGDCPFCWGRZBEA-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 536.69, ALogP 6.04, HBA 6, HBD 2, PSA 117.73, QED 0.1
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIKey: DVRATNSLOSMOJB-SANMLTNESA-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 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.07, ALogP 6.37, HBA 2, HBD 2, PSA 65.2, QED 0.28
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCN(C)CC4)nc3)n2)cc(OC)c1OC
InChIKey: DZXCKZAXROLRCF-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.52, ALogP 3.06, HBA 9, HBD 1, PSA 84.87, QED 0.6
Compound (SMILES): CCCN1CCN(c2ccccc2)CC1
InChIKey: SLEQRFMTAWGXRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 204.32, ALogP 2.22, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1ccccc1C1(O)CCNCC1
InChIKey: RQKOZXQKXHODOQ-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 = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 207.27, ALogP 1.27, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1)c1ccccc1
InChIKey: BNTFCCSMRNSBKQ-IZLXSDGUSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 520.59, ALogP 4.48, HBA 5, HBD 3, PSA 113.18, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1NCc1ccc2c(c1)OCO2
InChIKey: YJJAKDIICKGMCL-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 394.52, ALogP 5.63, HBA 4, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c1ccc(N)cc1
InChIKey: MOWMOOJOGGRQIO-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.5, ALogP 5.13, HBA 3, HBD 3, PSA 84.22, QED 0.61
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
InChIKey: ZMRZBNXOVSLTAH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 458.32, ALogP 4.08, HBA 6, HBD 0, PSA 89.98, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c1cccc(O)c1
InChIKey: NYJZRQZYCYBHRO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.49, ALogP 5.25, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CNc3cccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)c3)c1O2
InChIKey: IHUHDRWAJYRTGK-ZIXYTPEYSA-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 660.76, ALogP 6.75, HBA 9, HBD 4, PSA 152.65, QED 0.13
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Cl)cc1CO
InChIKey: LVZJJQJUGMAHIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT reuptake (SERT) in rat brain synaptosomes.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 307.85, ALogP 4.05, HBA 3, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): CCN1CCN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CC1
InChIKey: WBZALEGENWZQHH-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 450.54, ALogP 3.45, HBA 9, HBD 1, PSA 84.87, QED 0.55
Compound (SMILES): CCCc1c(OC)c(OC)cc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: MARQAPAAYBLZFT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 475.55, ALogP 2.53, HBA 10, HBD 0, PSA 116.51, QED 0.45
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc(OC)c1OC
InChIKey: NQXBCUWKAWQTMT-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.49, ALogP 2.72, HBA 9, HBD 2, PSA 93.66, QED 0.6
Compound (SMILES): COc1cc2c(c(C(C)C)c1OC)C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: OWTGLVSBYWVWOW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 475.55, ALogP 2.7, HBA 10, HBD 0, PSA 116.51, QED 0.48
Compound (SMILES): Clc1ccc(C2=CCN(CCCCc3ccccc3)CC2)cc1
InChIKey: PWBCBOHXIIXQMW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for its binding affinity towards sigma receptor in guinea pig brain membranes.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 325.88, ALogP 5.45, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): c1ccc(CCCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: IOOPAUYHVADGIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for its binding affinity towards sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 307.48, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)CCC3CCCCC3)ccc2C)cc1
InChIKey: FOUFNSPRFFRKSN-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.53, ALogP 5.47, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: RQDGBNLSKUOAJD-SFTDATJTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic receptor M1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 518.62, ALogP 4.72, HBA 4, HBD 0, PSA 53.73, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: RTZSWSVEJWVMPW-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.55, ALogP 4.72, HBA 3, HBD 2, PSA 78.09, QED 0.37
Compound (SMILES): NC[C@@H](O)CP(=O)(O)Cc1ccccc1
InChIKey: XLEZOJURISRRBU-SNVBAGLBSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 229.22, ALogP 0.78, HBA 3, HBD 3, PSA 83.55, QED 0.65
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CS(=O)(=O)c3cccc(N)c3)nc2/C=C/C(=O)O)cc1
InChIKey: OHIIGKUFQDJTFN-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 552.69, ALogP 5.71, HBA 7, HBD 2, PSA 128.81, QED 0.13
Compound (SMILES): C[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1[C@@H](C)c1ccc(S(C)(=O)=O)cc1
InChIKey: NIQFKQNWLGIKCV-PMACEKPBSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.14, ALogP 4.09, HBA 6, HBD 1, PSA 86.95, QED 0.58
Compound (SMILES): Cc1cccc(O)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: MUZZKZIHYIHBGE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.61, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.6
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ccccc2c1
InChIKey: NXLUVNLAIMWEEO-SSEXGKCCSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 497.68, ALogP 6.87, HBA 2, HBD 2, PSA 65.2, QED 0.2
Compound (SMILES): c1ccc2c(c1)OCC(CNCC1CCN(c3cccc4c3OCCO4)CC1)O2
InChIKey: OGFDOBGWVXITBG-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.49, ALogP 3.1, HBA 6, HBD 1, PSA 52.19, QED 0.84
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: BHLFQSQXXBNXJD-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: DTKUANPECHGGBY-UNMCSNQZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.63, ALogP 5.48, HBA 4, HBD 0, PSA 39.68, QED 0.56
Compound (SMILES): NC[C@@H](O)CP(=O)(O)CC1CCCCC1
InChIKey: SAPDSGPBMRLHFV-SNVBAGLBSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 235.26, ALogP 1.16, HBA 3, HBD 3, PSA 83.55, QED 0.62
Compound (SMILES): NC[C@H](O)CP(=O)(O)CC1CCCCC1
InChIKey: SAPDSGPBMRLHFV-JTQLQIEISA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.26, ALogP 1.16, HBA 3, HBD 3, PSA 83.55, QED 0.62
Compound (SMILES): NCC(O)CP(=O)(O)CC1CCCCC1
InChIKey: SAPDSGPBMRLHFV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.26, ALogP 1.16, HBA 3, HBD 3, PSA 83.55, QED 0.62
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(OC)c3)nc2/C=C/C(=O)O)cc1
InChIKey: OZBOUFMYIXXMMY-CZIZESTLSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.71, ALogP 7.45, HBA 6, HBD 1, PSA 77.88, QED 0.11
Compound (SMILES): CCCC(=O)NCC1CCCCc2ccc(OC)cc21
InChIKey: POVFROAPSBEDQU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 275.39, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCC(=O)NCC1CCCCc2ccc(OC)cc21
InChIKey: SDNRTJRJDCFHCE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 261.36, ALogP 3.03, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)CCCC2
InChIKey: KVNZIXQURKBZBY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 247.34, ALogP 2.64, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(S(C)(=O)=O)cc3)[C@@H](C)C2)CC1
InChIKey: IICSHLLWAXMCEQ-ZEQRLZLVSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.73, ALogP 4.47, HBA 5, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)/C=C/P(=O)(O)O)cc1.CCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1
InChIKey: CPLKYWSCGUMTQY-ZICVVLIHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 724.9
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CNc3ccc(NC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c1O2
InChIKey: NFMNMFLGEFCFBJ-AZVHLAMKSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 646.74, ALogP 7.07, HBA 9, HBD 4, PSA 152.65, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: DYBGOWFLTWBIJD-HNRCJHGASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 596.73, ALogP 0.84, HBA 7, HBD 6, PSA 192.61, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: UEGOAAXVUJWIHJ-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): c1csc(NCCc2c[nH]cn2)n1
InChIKey: VWSLDINBSHGBKX-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 194.26, ALogP 1.52, HBA 4, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc[nH]1
InChIKey: BYRJLHZCBZABOV-XMMPIXPASA-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 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 436.6, ALogP 5.05, HBA 2, HBD 3, PSA 80.99, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cccnc1NCCc1c[nH]cn1
InChIKey: RBBWASNGUHOWFI-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 233.23, ALogP 1.37, HBA 5, HBD 2, PSA 96.74, QED 0.6
Compound (SMILES): c1ccc2c(c1)OCC(CNCC1CCN(c3cccc4c3OCC4)CC1)O2
InChIKey: CKEHNJZQODAPNT-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 380.49, ALogP 3.27, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): CC(C)c1cc(F)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: VGZZVTUNSSZHTD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 446.28, ALogP 4.21, HBA 5, HBD 0, PSA 80.75, QED 0.66
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(NCCN)nc3)n2)cc(OC)c1OC
InChIKey: QNULKTUETCUJKC-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.45, ALogP 2.68, HBA 9, HBD 3, PSA 116.44, QED 0.5
Compound (SMILES): CC(C)C1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: BNJVXPHUCHCJOE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Observed binding affinity against Human leukocyte elastase (HLE)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 432.33, ALogP 3.99, HBA 5, HBD 0, PSA 80.75, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1OC(C)C(O)C(O)C1O
InChIKey: ROMLJBQDBWQZCX-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.32, ALogP -0.14, HBA 6, HBD 4, PSA 116.45, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCS(=O)(=O)F
InChIKey: FUMBQHYWMFCKTB-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitory potency of Fatty-acid amide hydrolase with Mouse brain membrane
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 356.55, ALogP 6.43, HBA 2, HBD 0, PSA 34.14, QED 0.19
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc21
InChIKey: BCDVKMOAMMODMM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.48, ALogP 1.56, HBA 5, HBD 4, PSA 102.82, QED 0.4