lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: YCKLJVDBGOAMJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 330.52, ALogP 3.75, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)N(O)C(N)=O
InChIKey: MCMUCDFOFIZPSA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.44, ALogP 4.24, HBA 6, HBD 2, PSA 97.91, QED 0.38
Compound (SMILES): CN(CC(=O)Nc1cc(Cl)cc(Cl)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: WBHGNBSQTQEBFM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 561.56, ALogP 7.34, HBA 4, HBD 1, PSA 59.37, QED 0.33
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: JYXIOKSALYJMSX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 574.06, ALogP 7.63, HBA 3, HBD 2, PSA 44.37, QED 0.29
Compound (SMILES): COc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: JNPUVFZNZDXFQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 536.09, ALogP 6.62, HBA 4, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: JSXUGDIEQPLAOM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.43, ALogP 4.39, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)n1C
InChIKey: RDXPJZVVZBKUFP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.13, HBA 6, HBD 1, PSA 101.03, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nc(-c2ccc(OC(C)C)c(C#N)c2)n[nH]1
InChIKey: NHBYPAOUTOGPSB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.12, HBA 5, HBD 2, PSA 111.89, QED 0.63
Compound (SMILES): COc1ccc(-c2coc3ccc(F)cc3c2=O)cc1OC
InChIKey: FEWFCCWFXWSIQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 by EROD assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 300.29, ALogP 3.62, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C(=O)OCc4ccccc4)CC3)cc2)c1
InChIKey: XWOZVUBFZUQYOA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 579.65, ALogP 7.59, HBA 4, HBD 1, PSA 82.43, QED 0.23
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(CC4CC4)CC3)cc2)c1
InChIKey: ZUHRVSHVHCVCNK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 499.61, ALogP 6.67, HBA 3, HBD 1, PSA 56.13, QED 0.38
Compound (SMILES): CC(C)OC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: AVEDXWAYCCIJLX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 263.29, ALogP 2.23, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): NC(=O)Nc1snc(SC2CCc3cc(Cl)ccc32)c1C(N)=O
InChIKey: HEBJWJMMXHCUJW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.87, ALogP 3.17, HBA 5, HBD 3, PSA 111.1, QED 0.77
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)N2CCc3ccccc3C2)CC1
InChIKey: VQOIYAMYLOQWBL-KWRHIPAJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 620.21, ALogP 5.39, HBA 4, HBD 1, PSA 59.13, QED 0.33
Compound (SMILES): CCOC(=O)COC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2
InChIKey: SREIDFYOJGQUEB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 636.66, ALogP 1.46, HBA 13, HBD 4, PSA 224.45, QED 0.23
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCCOCc4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: BWNQIDUHAYIYLJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 684.75, ALogP 3.31, HBA 12, HBD 4, PSA 207.38, QED 0.16
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)CN(CCP(=O)(O)O)S(C)(=O)=O)C(=O)OC2
InChIKey: TUSBFZSJFOUWHP-WUXMJOGZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.47, ALogP 1.86, HBA 6, HBD 3, PSA 141.44, QED 0.29
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)CN(CCP(=O)(O)O)S(N)(=O)=O)C(=O)OC2
InChIKey: KLLNSZSQJWMFKB-VZUCSPMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.46, ALogP 1.11, HBA 6, HBD 4, PSA 167.46, QED 0.24
Compound (SMILES): C[C@H](c1cc(O)c(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: CIPUXOASBLBAEP-CRYYWNKWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 695.38, ALogP 5.51, HBA 6, HBD 2, PSA 99.34, QED 0.2
Compound (SMILES): O=C(c1cccs1)N1CCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: ZEIOZVCYDANZRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 384.55, ALogP 4.2, HBA 4, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): O=C(c1cccs1)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: KTFHOCCRXYONKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 384.55, ALogP 4.2, HBA 4, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC4CCNCC4)ccc3N2)c(O)c2cccnc21
InChIKey: YSUFGZQXRVPYQN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 589.7, ALogP 1.71, HBA 10, HBD 5, PSA 183.88, QED 0.26
Compound (SMILES): CC(C)NC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: KZDHFFOFVYCJKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.54, ALogP 3.46, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: VBUVHVQJWHPRNR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.53, ALogP 2.3, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CC(C)CN1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: YTVSVJLLVFUJPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 3.3, HBA 5, HBD 0, PSA 52.28, QED 0.84
Compound (SMILES): CC(C)CCN1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: IMZKMFFBDUTOMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.39, ALogP 3.69, HBA 5, HBD 0, PSA 52.28, QED 0.86
Compound (SMILES): N#Cc1nc2ccc3c(c2s1)CN(Cc1ccccc1)C=N3
InChIKey: XGHINWXMPYGSHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.38, ALogP 3.84, HBA 5, HBD 0, PSA 52.28, QED 0.72
Compound (SMILES): CCN(CC)CC(C1CCCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DIMIWYVVVZJRMN-DOTKWZJKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 622.3, ALogP 4.91, HBA 5, HBD 2, PSA 67.92, QED 0.35
Compound (SMILES): CCN(CC)CC(CC1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: AVVCPIMDJWIBFD-VYXDYGHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 622.3, ALogP 4.91, HBA 5, HBD 2, PSA 67.92, QED 0.35
Compound (SMILES): CCN(CC)CC(CC1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1
InChIKey: AYFBIKAUTDMRMP-ZZRNSSMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 622.3, ALogP 5.62, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(C(F)(F)F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: MSJFHHISKJEGQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 578.65, ALogP 7.19, HBA 4, HBD 1, PSA 59.37, QED 0.3
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(Cl)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: MGCFHSVBCSGRPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 545.1, ALogP 6.82, HBA 4, HBD 1, PSA 59.37, QED 0.35
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccc(Cl)cc3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: XEWTWWFJVGEDOA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 540.51, ALogP 7.26, HBA 3, HBD 2, PSA 44.37, QED 0.33
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: PYFCPUVKSLJFQH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.52, ALogP 6.07, HBA 4, HBD 1, PSA 70.32, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: MDBXXGRGDVRCCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.45, ALogP 5.6, HBA 4, HBD 1, PSA 83.46, QED 0.57
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): COc1ccc(-c2coc3cc(F)ccc3c2=O)cc1OC
InChIKey: PJMYMLBZJGOXCN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 by EROD assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 300.29, ALogP 3.62, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C4CCC4)CC3)cc2)c1
InChIKey: LQOOLGDBAONFAP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 499.61, ALogP 6.81, HBA 3, HBD 1, PSA 56.13, QED 0.39
Compound (SMILES): CC(C)CC(CC(C)C)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1
InChIKey: YZKIIYBZAZLMCC-DINWUYGQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 553.19, ALogP 5.4, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): O=C(CC1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: KAYOLOIWDZIKIR-NFCCVXSLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 605.27, ALogP 6.47, HBA 4, HBD 2, PSA 64.68, QED 0.34
Compound (SMILES): CNC(=O)Nc1snc(SC2CCc3cc(Cl)ccc32)c1C(N)=O
InChIKey: DLMDRALHZSWJSF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 382.9, ALogP 3.43, HBA 5, HBD 3, PSA 97.11, QED 0.75
Compound (SMILES): NC(=O)Nc1snc(SC2CCCc3ccccc32)c1C(N)=O
InChIKey: UWEPEBZEGMXIMW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 348.45, ALogP 2.9, HBA 5, HBD 3, PSA 111.1, QED 0.79
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)CN(C)CCP(=O)(O)O)C(=O)OC2
InChIKey: MECNVSJNWKDXSC-WUXMJOGZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 397.41, ALogP 2.53, HBA 5, HBD 3, PSA 107.3, QED 0.35
Compound (SMILES): c1cc2c(c(OCCCN3CCCCC3)c1)CNCC2
InChIKey: PXQCAXZFWWDUAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 274.41, ALogP 2.59, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CNC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: ZUXJNGHRDCXWNM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.45, ALogP 3.39, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCC(N)=O)ccc3N2)c(O)c2cccnc21
InChIKey: IWMWHFGGLUPUNE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 577.64, ALogP 0.83, HBA 10, HBD 5, PSA 214.94, QED 0.23
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)N(CC1CCCCC1)CCC2
InChIKey: OKNSAZCVLNFTQP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 370.58, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: GECAJSXILIIQAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.47, ALogP 2.89, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: BXVVIFARYFEXEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 316.49, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CCn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: QAXCSHFZLZISLD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 1.38, HBA 7, HBD 1, PSA 72.17, QED 0.78
Compound (SMILES): CC(C)n1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: XHJPQLQRWGQYKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.39, ALogP 1.94, HBA 7, HBD 1, PSA 72.17, QED 0.78
Compound (SMILES): O=C(CC1CC(c2ccc(O)cc2)=NO1)Oc1ccccc1
InChIKey: AAXRYJXUKOFPON-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 2.88, HBA 5, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): COc1ccc(OC(=O)CC2CC(c3ccc(O)cc3)=NO2)cc1
InChIKey: OWRSQUFJWBBKRT-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 327.34, ALogP 2.89, HBA 6, HBD 1, PSA 77.35, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)CC2CC(c3ccc(O)cc3)=NO2)cc1
InChIKey: WOLOAMSCBJWWCF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 4.18, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCCC(F)(F)F)c(C#N)c2)s1
InChIKey: YSUGLFGDXCQUIO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 461.47, ALogP 5.4, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)nc1
InChIKey: SEGKEJFCRFIMJL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.47, HBA 5, HBD 1, PSA 89.11, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: VVQXSDPLKCPWGQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 548.51, ALogP 7.42, HBA 4, HBD 1, PSA 65.36, QED 0.33
Compound (SMILES): COc1cncc(N2CCNCC2)c1
InChIKey: HSIGWPYNPCNTCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 193.25, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.74
Compound (SMILES): C/C=C\Oc1cncc(N2CCC3CCC(C2)N3)c1
InChIKey: RPESPQCCKDXLQA-UQCOIBPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 259.35, ALogP 2.32, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): CCOc1cncc(N2CCC3CCC(C2)N3)c1
InChIKey: DTHMRPDPSIADNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 247.34, ALogP 1.81, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): C=COc1cncc(N2CCNCC2)c1
InChIKey: VBUZMQUXIQZALI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 205.26, ALogP 1.01, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): C/C=C\Oc1cncc(N2C3CCNCC2CC3)c1
InChIKey: YHIWGIUQDNMLPU-UQCOIBPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 259.35, ALogP 2.32, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): COc1cc(N2CCNCC2)cnc1Br
InChIKey: CHQFGLQUINKUJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 272.15, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): Clc1ncc(N2CCNCC2)cc1Br
InChIKey: SKKUGGANPAFLLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.56, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1ncc(N2CCNCC2)cc1Cl
InChIKey: HUWNZEJJGRGXTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 211.7, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): C#Cc1cncc(N2CCNCC2)c1
InChIKey: ZCTZJNSQECNUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 187.25, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): C/C=C\Oc1cncc(N2CCCNCC2)c1
InChIKey: GQUWFILFBVDMRP-WAPJZHGLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 233.31, ALogP 1.79, HBA 4, HBD 1, PSA 37.39, QED 0.81
Compound (SMILES): COc1cnn(Cc2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DBTSBWISHCYWLW-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 552.41, ALogP 4.7, HBA 6, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): COc1cnn(-c2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: FAXJBTWLKBIVML-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 538.39, ALogP 4.64, HBA 6, HBD 2, PSA 110.52, QED 0.34
Compound (SMILES): COc1cnn(C2CCCCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DBJXGLINUURUNI-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.44, ALogP 5.16, HBA 6, HBD 2, PSA 110.52, QED 0.41
Compound (SMILES): COc1cnn(C(C)(C)C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: REHPALZXYSKONM-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.4, ALogP 4.41, HBA 6, HBD 2, PSA 110.52, QED 0.48
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(c2ccccc2)C(C)C)C(=O)O)cc1
InChIKey: HWPBTGQAYMMWRL-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.52, ALogP 3.08, HBA 6, HBD 2, PSA 113.76, QED 0.53
Compound (SMILES): CCCN(C(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O)c1ccccc1
InChIKey: ZXQSUUGXCWMVCZ-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.52, ALogP 3.08, HBA 6, HBD 2, PSA 113.76, QED 0.5
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)C)C(=O)O)cc1
InChIKey: FEAQONONFDZQLY-ZDUSSCGKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.4, ALogP 0.72, HBA 6, HBD 2, PSA 113.76, QED 0.77
Compound (SMILES): COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: BVCWBPBHALGRTA-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.34, ALogP 2.64, HBA 7, HBD 3, PSA 130.75, QED 0.41
Compound (SMILES): COc1cnn(CCN2CCOCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: LARLBZSTMWGXMK-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 575.45, ALogP 2.98, HBA 8, HBD 2, PSA 122.99, QED 0.38
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: KRAZOLZZRSRPAE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 540.62, ALogP 4.84, HBA 8, HBD 2, PSA 107.73, QED 0.28
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: YGOKSIVHHLSPET-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.48, ALogP 3.58, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: XHPZRPHYLGZLTO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 526.59, ALogP 4.78, HBA 8, HBD 2, PSA 107.73, QED 0.3
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)no2)cn1
InChIKey: QHSKOAKVMQHGPS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.48, ALogP 3.25, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(=O)O)n1)c1ccc2c(c1)OCO2
InChIKey: SHCPBSMGQZIVTA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 508.53, ALogP 2.87, HBA 9, HBD 3, PSA 145.03, QED 0.35
Compound (SMILES): Brc1cncc(N2CCCNCCC2)c1
InChIKey: DGINADWRRXVFLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21
InChIKey: ZQAQMOMRTYIDJU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.49, ALogP 3.08, HBA 9, HBD 2, PSA 119.18, QED 0.49
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)n1
InChIKey: JRVUMBDCNCWNEP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 425.44, ALogP 3.26, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): COc1cncc(N2C3CCNCC2CC3)c1
InChIKey: GCYULHICELESPR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 233.32, ALogP 1.42, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): CCOc1cncc(N2C3CCNCC2CC3)c1
InChIKey: IBYHKZCRXAOJOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 247.34, ALogP 1.81, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cn1
InChIKey: QCJUNYWAVPPVAY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.53, ALogP 3, HBA 8, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: XKXMEMPIHRKAQX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 538.07, ALogP 5.37, HBA 8, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): Clc1cncc(N2C3CCCC2CNCC3)c1
InChIKey: MUXDPEMXCVEXOC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 251.76, ALogP 2.46, HBA 3, HBD 1, PSA 28.16, QED 0.83
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIKey: GARROJJZLJSGSW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 480.59, ALogP 4.04, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): CCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: BPRBCTZEWQCYNJ-SZFUDVHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.01, ALogP 3.63, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): CCCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: OBEHBYVZGXFFMR-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 519.04, ALogP 4.02, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CC(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: KIKHYLCLMBUGBG-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 519.04, ALogP 4.01, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): Clc1cncc(OC2CCCNC2)c1
InChIKey: CREADRXFMNTHBO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 212.68, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): COc1cncc(N2CCCNCCC2)c1
InChIKey: SHALYUZFJLUFSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 221.3, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): CCCCOc1cncc(N2CCCNCCC2)c1
InChIKey: ZWANOEQKORGSAV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 263.38, ALogP 2.45, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): c1cncc(N2CCCNCCC2)c1
InChIKey: APYCQWZCHZQKRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 191.28, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Brc1ccc(N2CCCNCCC2)cn1
InChIKey: RKHOYJFLFFRBNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Clc1cncc(N2CCCNCCC2)c1
InChIKey: WLPPBIMGKKVATA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 225.72, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C=COc1cc(N2CCCNCCC2)cnc1Br
InChIKey: BCTMPICFFTZGMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 312.21, ALogP 2.56, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: OZDFESSMPXWZSP-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.31, ALogP 2.76, HBA 6, HBD 3, PSA 127.31, QED 0.52
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2
InChIKey: HSACVEKFGJAKFH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.43, ALogP 1.52, HBA 9, HBD 3, PSA 127.44, QED 0.49
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CC1
InChIKey: REFFKKGLZVSMFQ-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ICNDKJBTIDMYNN-QTJFZDIUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.98, ALogP 3.24, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CCC1
InChIKey: QJVCGYBQNGBULL-UQDCGMOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 531.05, ALogP 4.16, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): Cn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: MOMXOJMYNNYSSO-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.29, ALogP 2.89, HBA 6, HBD 3, PSA 121.52, QED 0.52
Compound (SMILES): CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: XYWVQRVWQOAUHV-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.34, ALogP 3.58, HBA 6, HBD 2, PSA 110.52, QED 0.5
Compound (SMILES): Cn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: NKMZFGYUMYFYSM-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 512.3, ALogP 3.78, HBA 6, HBD 2, PSA 110.52, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: WPRZWONATNXRPZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525.03, ALogP 5.63, HBA 8, HBD 2, PSA 110.37, QED 0.27
Compound (SMILES): COC(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O
InChIKey: CWYRXMARIDXJHG-LBPRGKRZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.35, ALogP 0.81, HBA 7, HBD 2, PSA 119.75, QED 0.78
Compound (SMILES): C=COc1cc(N2CCCNCC2)cnc1Br
InChIKey: FRXNJQHCVWNOGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 298.18, ALogP 2.17, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: YNRFHLYLCWXFFX-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.45, ALogP 2.38, HBA 7, HBD 2, PSA 119.75, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: HWDLYLCQKJBOBC-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 403.44, ALogP 1.98, HBA 7, HBD 2, PSA 119.75, QED 0.76
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)c2ccccc2)C(=O)O)cc1
InChIKey: HJPINCWGHNTPPE-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.47, ALogP 2.3, HBA 6, HBD 2, PSA 113.76, QED 0.59
Compound (SMILES): COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: URESEGUVVXUPCQ-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.46, ALogP 1.43, HBA 8, HBD 3, PSA 139.98, QED 0.57
Compound (SMILES): Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: SDQKXZWRNGVHOC-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.34, ALogP 2.55, HBA 7, HBD 3, PSA 130.75, QED 0.41