lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(Cl)cc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1Cl
InChIKey: YUQYZDNMEBIRGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.29, ALogP 5.26, HBA 3, HBD 1, PSA 69.39, QED 0.6
Compound (SMILES): COc1ccc(CCNCCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: XEAKAKKNLOUHDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.44, ALogP 2.56, HBA 6, HBD 2, PSA 102.73, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCCC1CP(=O)(O)O
InChIKey: YNUQWTWRORYOFY-UHFFFAOYSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.56, ALogP 6.01, HBA 2, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCNC1CCC(P(=O)(O)O)C1
InChIKey: MVIUMKOQNNKAJB-UHFFFAOYSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 361.51, ALogP 5.38, HBA 2, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC
InChIKey: QUYMXKYHCFJIIB-SANRFLFRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 695.91, ALogP 3.08, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HXTMIBPLBAXENS-MZLWHXCWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 743.95, ALogP 4.04, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC[C@@H](C)CC
InChIKey: HEYZRIKYGFPDQJ-YIEYXKGJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 709.93, ALogP 3.33, HBA 8, HBD 4, PSA 179.56, QED 0.2
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC1CC1
InChIKey: QPYZXCRQKIZTNC-BZYZTYLLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 701.82, ALogP 2.3, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: FLLVQQRJCGBSNV-XFASLETNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 711.71, ALogP 1.64, HBA 12, HBD 4, PSA 179.32, QED 0.19
Compound (SMILES): Cc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(F)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: KFUUMXDWXVCXQA-YZUYXXDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 725.74, ALogP 1.95, HBA 12, HBD 4, PSA 179.32, QED 0.19
Compound (SMILES): CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(F)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: KHRCKBDVJUGFGI-NPHOHLEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 753.8, ALogP 2.59, HBA 12, HBD 4, PSA 179.32, QED 0.17
Compound (SMILES): CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: CGRXVBYSUUSNAY-AEZBWTHASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 787.81, ALogP 3.31, HBA 12, HBD 4, PSA 179.32, QED 0.14
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: ZFHLJHZZZQIWTQ-XFASLETNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 728.17, ALogP 2.15, HBA 12, HBD 4, PSA 179.32, QED 0.2
Compound (SMILES): Cc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: TWROPYIZUCIRRX-YZUYXXDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 742.2, ALogP 2.46, HBA 12, HBD 4, PSA 179.32, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc(F)cc2)cc1
InChIKey: WUGHRYZSQCDWCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.36, ALogP 4.09, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc(F)c(Cl)c2)cc1
InChIKey: ZCXRNCPOMRHOOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.82, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): Cc1c(Cl)nc(NCc2ccc(CN)cc2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: DFLMYYKDXKEXJS-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 440.94, ALogP 2.37, HBA 7, HBD 4, PSA 128.06, QED 0.43
Compound (SMILES): Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 4.797 nM (pChEMBL 8.319999694824219)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(Cl)c(C(=O)CC(=O)C(=O)O)c2)cc1
InChIKey: BNQNJWFJWZPHBK-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.74, ALogP 3.24, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cccc(F)c1
InChIKey: KABHGIJXOOXWSU-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 2026 nM (pChEMBL 5.690000057220459)
Descriptors: MW 268.36, ALogP 1.62, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): N#Cc1cccc(C[C@@H](N)CC(=O)N2CCSC2)c1
InChIKey: HUHXVRFHFWHJOQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 8951 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.38, ALogP 1.35, HBA 4, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1F
InChIKey: VAVYTEMFUFRIBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.39, ALogP 4.09, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): CCCCCCCCCc1ccc(CN[C@H]2CCC[C@H](P(=O)(O)O)C2)cc1
InChIKey: HMJKTOOFFPXTGY-VXKWHMMOSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 395.52, ALogP 5.56, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: GGEKOZPXKBYLNK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-17beta-E2 from human ERbeta LBD by solid phase competitive radio ligand binding assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 251.24, ALogP 3.38, HBA 4, HBD 2, PSA 77.39, QED 0.69
Compound (SMILES): N#Cc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: AFCXUMJPOGOVIU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 269.23, ALogP 3.52, HBA 4, HBD 2, PSA 77.39, QED 0.71
Compound (SMILES): NC(=O)CN1CCN(C(=O)C[C@H](N)Cc2ccccc2F)[C@H](Cc2ccccc2)C1
InChIKey: MFAJXYPDNZVGGJ-WOJBJXKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 412.51, ALogP 1.33, HBA 4, HBD 2, PSA 92.66, QED 0.68
Compound (SMILES): CCC[S+]([O-])CCCN(CC)CC(O)COc1ccc(C#N)cc1
InChIKey: ZMHOBBKJBYLXFR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.5, ALogP 2.17, HBA 5, HBD 1, PSA 79.55, QED 0.58
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1Cl
InChIKey: LKNUWZRSDUDHEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.85, ALogP 5.36, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C
InChIKey: KJEZELOIMUVVFM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.53, ALogP 2.87, HBA 3, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): Cc1c(Cl)nc(NCCc2c[nH]cn2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: MWLVDGXDKZKATQ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.89, ALogP 1.68, HBA 7, HBD 4, PSA 130.72, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1CC[C@H](CCP(=O)(O)O)N1
InChIKey: ODKLTWJRUVYDRU-VQTJNVASSA-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.24
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: GTFAKIPDKMDOBK-YASJGVTOSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 693.89, ALogP 2.84, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
InChIKey: JXKQHDZUZGKDGO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding to human V2 receptor expressed in LV2 cells by cAMP production
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 402.89, ALogP 4.84, HBA 4, HBD 0, PSA 43.06, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(C(F)(F)F)cc1
InChIKey: UOAMNMZHNDRRCA-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 7688 nM (pChEMBL 5.110000133514404)
Descriptors: MW 318.36, ALogP 2.5, HBA 3, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CCCC1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: PEEUFKOCRYUIOD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.58, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)CCC(C)N1CCC(N2c3ccccc3CNS2(=O)=O)CC1
InChIKey: WQTBSMORPCLWMI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.54, ALogP 3.13, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1OC
InChIKey: JXVIXVOFNRHUBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.43, ALogP 4.72, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1OC
InChIKey: FVWXZOSVEOUFJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.42, ALogP 3.96, HBA 4, HBD 1, PSA 78.62, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)c1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NTPPZLBAUWCCNL-KNQAVFIVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 438.57, ALogP 4.7, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc2[nH]c(C(C)(N)COP(=O)(O)O)nc2c1.O=C(O)C(F)(F)F
InChIKey: CSBTYNHSZFCHDN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 3.75, HBA 4, HBD 4, PSA 121.46, QED 0.35
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2CCc3ccccc3O2)cc1
InChIKey: GWYIZWZVKYKMGF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWWNTQOKXLYOZ-RDGATRHJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: YFGIRWNRXNXTBB-XSAAWUBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 409.49, ALogP 1.95, HBA 4, HBD 3, PSA 112.73, QED 0.62
Compound (SMILES): CC(C)c1cc(O)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: PXBOULDAVSWAMD-TWHDSSIESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.56, ALogP 2.66, HBA 8, HBD 5, PSA 136.68, QED 0.3
Compound (SMILES): CC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: IPCCPBABKOALOL-FYWRMAATSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.4, ALogP 4.04, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CC/C(=C\c1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: VVLBPWQWFNCKLO-DTQAZKPQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 300.42, ALogP 4.35, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC(N)Cc2ccccc2F)cc1.O=C(O)C(F)(F)F
InChIKey: UDCBIFNDJPEZAH-ANQAEFHNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 473.57, ALogP 2.02, HBA 6, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: XTRNFQCSABVFOS-PTTASYIOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 383.47, ALogP 2.39, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)Cc1ccccc1
InChIKey: FEFCYNYYEURJOF-YANBTOMASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.04, ALogP 2.56, HBA 5, HBD 3, PSA 113.76, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCN3CCCCC3)c3ccccc23)=C1Nc1ccccc1
InChIKey: JJIVXGZWNOKEDV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.54, ALogP 4, HBA 5, HBD 2, PSA 66.37, QED 0.56
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: WTBKPINHUNGSOG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 463.6, ALogP 4.08, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: VCXLVYDBFSASMP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 403.59, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: BRTLZXPFXVSRKG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.58, ALogP 3.52, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIKey: PRUUCTGBHIGGOH-UHFFFAOYSA-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 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 367.47, ALogP 4.73, HBA 2, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: DXCJLBSPYFTNGU-RDGATRHJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 478.63, ALogP 5.66, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@@H](N)[C@@H](C)OP(=O)(O)O)nc2c1.O=C(O)C(F)(F)F
InChIKey: PUXUQHNEUZXAGR-YNDBEVAQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.43, ALogP 3.96, HBA 4, HBD 4, PSA 121.46, QED 0.34
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(CC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ACMMSHORHBTOEZ-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 476.52, ALogP 1.35, HBA 9, HBD 5, PSA 145.91, QED 0.32
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
InChIKey: NGFCHDLVALKPTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.46, ALogP 4.44, HBA 6, HBD 1, PSA 86.99, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KIBPLHFGSWCUTN-QPPBQGQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 464.61, ALogP 5.13, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCC1CC(O)(P(C)(=O)O)CCN1
InChIKey: PMGFMZNAXWTMIY-UHFFFAOYSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.53, ALogP 5.42, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(C(=O)O)c1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: VADZRTWWHOJBDI-XSAAWUBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.49, ALogP 1.95, HBA 4, HBD 3, PSA 112.73, QED 0.62
Compound (SMILES): NC(CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: BMWADFFCBMWUAQ-XSAAWUBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 441.55, ALogP 1.79, HBA 5, HBD 3, PSA 112.73, QED 0.55
Compound (SMILES): CCNC(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: CYFFUVJFCPIIJE-FQEVSTJZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.54, ALogP 4.9, HBA 3, HBD 2, PSA 57.51, QED 0.52
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: YOFNOQZCVFPSAL-PTTASYIOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.48, ALogP 2.09, HBA 4, HBD 3, PSA 112.73, QED 0.6
Compound (SMILES): Cc1c(Cl)nc(NCc2cccc(CN)c2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: YNZHTGKDDSOVOZ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.94, ALogP 2.37, HBA 7, HBD 4, PSA 128.06, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCN3CCCC3)c3ccccc23)=C1Nc1ccccc1
InChIKey: VAZATWWLIUPHOC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 414.51, ALogP 3.61, HBA 5, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2Cc3ccccc3C2)CC1
InChIKey: SILNMLUBNWDOCT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 383.52, ALogP 2.47, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIKey: WAYITSUZOXRFOB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 2614 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.54, ALogP 2.86, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C2CCCCC2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: PBTYXQJFOTYICC-NRLBSVEQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 459.59, ALogP 2.69, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc([N+](=O)[O-])cc1
InChIKey: XFDAVNQOCBIBCH-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 1552 nM (pChEMBL 5.809999942779541)
Descriptors: MW 295.36, ALogP 1.39, HBA 5, HBD 1, PSA 89.47, QED 0.65
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(F)c(F)c1
InChIKey: LXDOKSTYSBLWAM-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.35, ALogP 1.76, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Cc3ccccc3O2)cc1
InChIKey: PUNPVQHDYGWYHY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 441.48, ALogP 4.65, HBA 5, HBD 1, PSA 77.76, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NMXQSPUYSZKXOQ-OFNKIYASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.6, ALogP 4.99, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CNCCN1C(=O)C[C@H](N)Cc1ccccc1F
InChIKey: UPKIKRGFLVMNPA-ZBFHGGJFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 307.41, ALogP 1.54, HBA 3, HBD 2, PSA 58.36, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1c1ccc(F)cc1)Cc1ccccc1F
InChIKey: JHBGNLJXVDSAKS-MJGOQNOKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.42, ALogP 2.4, HBA 3, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: GSVPLSGHPMZIOW-FWCANSBWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.47, ALogP 2.23, HBA 4, HBD 3, PSA 112.73, QED 0.58
Compound (SMILES): CCc1cc(O)c(C(=O)CCc2ccc3c(c2)OCCO3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: NLZYYMHUDULKQF-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 490.51, ALogP 0.72, HBA 10, HBD 5, PSA 155.14, QED 0.33
Compound (SMILES): NC(CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: UVBMYUVYOQGJAF-PTTASYIOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of Fibroblast activation protein alpha (seprase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.54, ALogP 1.93, HBA 5, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC(N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: ROBNFGTYNUZZRE-WGWRFYDTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 535.61, ALogP 2.93, HBA 6, HBD 3, PSA 121.96, QED 0.4
Compound (SMILES): N=C(N)c1ccc(CN)cc1
InChIKey: CHOGNBXWAZDZBM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Boc-Leu-Gly-Arg-AMC as fluorogenic substrate measured after 10 mins by spectrofluorimetry
Measurement: Ki = 680000 nM (pChEMBL 3.1700000762939453)
Descriptors: MW 149.2, ALogP 0.43, HBA 2, HBD 3, PSA 75.89, QED 0.42
Compound (SMILES): CC(C)c1cc(O)c(C(=O)CCc2ccc3c(c2)OCCO3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: WWAWOJKRCWOKJV-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.53, ALogP 1.28, HBA 10, HBD 5, PSA 155.14, QED 0.33
Compound (SMILES): N=C(N)c1ccc(O)cc1
InChIKey: YYXYBWIDIWTCGS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 136.15, ALogP 0.68, HBA 2, HBD 3, PSA 70.1, QED 0.39
Compound (SMILES): CN1CCN(CCCn2cc(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: LSIQMRZYPCMSMW-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.55, ALogP 2.76, HBA 6, HBD 2, PSA 69.61, QED 0.55
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NDZSAXNYUWXFLL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 461.63, ALogP 4.53, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCOc2ccccc2)cc1
InChIKey: BCXKWNRNWURDCY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 429.47, ALogP 4.72, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): CCCC[C@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: DUGBETFCCFJFOR-GMAHTHKFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.56, ALogP 2.98, HBA 6, HBD 3, PSA 116.17, QED 0.38
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PRPZYVLHRCKMTI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 3.98, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): Cc1ccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc1
InChIKey: DCSBXOVVLXDJFF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 317.35, ALogP 2.96, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(F)c1
InChIKey: QLMGZEUCKMMUCT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.31, ALogP 2.79, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: HZQBMUPOYJUQAR-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 468.5, ALogP 1.85, HBA 8, HBD 5, PSA 136.68, QED 0.33
Compound (SMILES): CCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: VSDXQLNICFHYQZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.69, ALogP 5.03, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-OAQYLSRUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: LQTOOGHJPQIEMP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 4461 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.6, ALogP 4.85, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(N)=O)S3(=O)=O)CC2)CC1
InChIKey: VCCPPOHHPHYIQZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 448.63, ALogP 2.72, HBA 4, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)c1c(O)cc(Cl)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QAJZQZIOIFEMTH-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 488.92, ALogP 2.19, HBA 8, HBD 5, PSA 136.68, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: QTPYRNAKLBXKNP-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 444.51, ALogP 3.75, HBA 5, HBD 3, PSA 113.18, QED 0.46
Compound (SMILES): CC[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: CUXTVWWELMBPKU-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.5, ALogP 2.2, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-JOCHJYFZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2ccncc2)CCC1)c1ccccc1
InChIKey: YJURWNRCQACXAC-SQHAQQRYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 593.73, ALogP 3.55, HBA 7, HBD 3, PSA 138.96, QED 0.22
Compound (SMILES): O=C1OCCC1NS(=O)(=O)CCCc1ccccc1
InChIKey: VVRXLDLKSUELBB-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.35, ALogP 0.85, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCCCCc1nn[nH]n1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: OQJWBSIHMNUSGU-RAOUYDSVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.49, ALogP 0.73, HBA 6, HBD 3, PSA 129.89, QED 0.49
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccoc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: VAVAYLQBNLAMRO-XIKSMUEASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.4, ALogP 0.29, HBA 9, HBD 5, PSA 149.82, QED 0.41
Compound (SMILES): CCCCCCCCS(=O)(=O)NC1CCOC1=O
InChIKey: KVYVYVFCHBBWAN-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.39, ALogP 1.58, HBA 4, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CCCCCCCS(=O)(=O)NC1CCOC1=O
InChIKey: MKRJJWPHQNIBQI-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.36, ALogP 1.19, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): O=C(NC[C@@H]1CC1c1cccc2oc(CCCCc3ccccc3)cc12)C1CC1
InChIKey: HYIAFUGLVVDXED-AJZOCDQUSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.52, ALogP 5.63, HBA 2, HBD 1, PSA 42.24, QED 0.48
Compound (SMILES): CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: SNKZGUVEFOMERT-SIKLNZKXSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.53, ALogP 5.42, HBA 2, HBD 2, PSA 54.27, QED 0.48
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccsc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: CLRQMIQNMTYMGA-XIKSMUEASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.47, ALogP 0.76, HBA 9, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)c1c(O)cc(F)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XVBIDTMBHOOAMG-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.47, ALogP 1.68, HBA 8, HBD 5, PSA 136.68, QED 0.33
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIKey: KIWODJBCHRADND-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.47, ALogP 3.41, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): Cc1ccccc1NC1=C(c2c[nH]c3ccccc23)C(=O)NC1=O
InChIKey: TVOJDYAAOOQGPZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 317.35, ALogP 2.96, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): Cc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: COIXTVPWHVHINJ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.35, ALogP 2.96, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: GMYFQAHYWIYNES-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 assessed as renal glucose reabsorption
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.46, ALogP 1.44, HBA 9, HBD 5, PSA 149.82, QED 0.33
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2COc3ccccc3C2)cc1
InChIKey: YSSBWOZPOQDJSI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 4.9, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc(C)nc(/N=C(\N)NCCc2ccccc2)n1
InChIKey: FVBRWQIUJUHLKQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.35, ALogP 1.87, HBA 3, HBD 2, PSA 76.19, QED 0.66
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(C(C)C)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FMFDIEUZQZXVQG-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.55, ALogP 1.91, HBA 9, HBD 5, PSA 145.91, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCCc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CRPZBEVSSSRFRT-BVAGGSTKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.66, ALogP 5.91, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): CCCCCCC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: XWFGDAXZUZIQCJ-DYTRJAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.53, ALogP 5.99, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(C)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: RMQQQPQAVFICPZ-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 462.5, ALogP 1.09, HBA 9, HBD 5, PSA 145.91, QED 0.35