lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(C#N)cc12
InChIKey: LRAFIWLBFGAPRJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 227.31, ALogP 2.53, HBA 2, HBD 1, PSA 42.82, QED 0.87
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: GPEOXJGBWGMANI-WOVMCDHWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 602.48, ALogP 5.31, HBA 7, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): CN(C)c1nc(NC2CCC(NC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: NTZDCPIPBYWRFF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.4, ALogP 5.51, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): CN(C)c1nc(NCC2CCC(CN(C)S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: KZRCWZJRCYMXFF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 630.53, ALogP 5.9, HBA 7, HBD 1, PSA 87.66, QED 0.32
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: QUAZWCZRNVNLQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibitory concentration tested against human Cannabinoid receptor 2 (hCB2)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 465.77, ALogP 7.83, HBA 3, HBD 0, PSA 45.91, QED 0.3
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: UGTJLUOFSLGNDT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 566.47, ALogP 6.37, HBA 6, HBD 2, PSA 62.31, QED 0.31
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1cccs1
InChIKey: LYMTXQNMXRAIAG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 452.52, ALogP 3.07, HBA 8, HBD 3, PSA 112.79, QED 0.44
Compound (SMILES): CCCC(CC)Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: RVDURVLAKDYFMD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.53, ALogP 3.39, HBA 7, HBD 3, PSA 112.79, QED 0.54
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: AXPBXFSDSKBQDG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.56, ALogP 1.56, HBA 7, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(C)N3CCN(C)CC3)cc1)C2
InChIKey: WURAOGCBFKEQTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 227.94 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.51, ALogP 3.2, HBA 6, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(F)cc12
InChIKey: UFBLPBWRPPLNJN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 220.29, ALogP 2.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: DOQXGQVRPIRXJG-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 596.15, ALogP 2.8, HBA 6, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1
InChIKey: LHDFIWUZFKJCBX-JHOUSYSJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 672.25, ALogP 4.37, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1
InChIKey: JGBLVRVFDFNBFC-AJQTZOPKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 658.22, ALogP 4.23, HBA 6, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): CN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: LYGQYNYQKUZRDU-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 610.18, ALogP 2.83, HBA 6, HBD 2, PSA 102.06, QED 0.41
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: VLUNLEWDGMQENF-XZWHSSHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 650.25, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: SLQLDOVHTAKIPG-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 639.22, ALogP 2.16, HBA 7, HBD 3, PSA 128.08, QED 0.31
Compound (SMILES): CCCN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: XMTYQIRCWZBVAL-URLMMPGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 638.23, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIKey: URGFKSVRPOAVJF-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 646.21, ALogP 4.75, HBA 6, HBD 1, PSA 102.92, QED 0.27
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMAVLJGPQBNVJH-WJOKGBTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 645.23, ALogP 5.36, HBA 5, HBD 1, PSA 90.03, QED 0.25
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cnc3ccccc3c2)CC1
InChIKey: BNQZPPDJTPVURC-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 646.21, ALogP 4.75, HBA 6, HBD 1, PSA 102.92, QED 0.27
Compound (SMILES): CN(C)c1nc(NC2CCC(CNCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: ODLVSMAEEPBMLK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 552.44, ALogP 6.12, HBA 6, HBD 2, PSA 62.31, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2ccc3ncccc3c2)CC1
InChIKey: HFOZDXLJMALAIW-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 646.21, ALogP 4.75, HBA 6, HBD 1, PSA 102.92, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: LCOIAYJMPKXARU-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.82, ALogP 5.05, HBA 3, HBD 3, PSA 66.05, QED 0.21
Compound (SMILES): COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ncc[nH]4)c(OC)cc23)c1
InChIKey: GNYLVFRRAKZVQK-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.33, ALogP 6.07, HBA 6, HBD 2, PSA 95.85, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(OC)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: WWNFTWQWDJRMQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)ccc23)c(Cl)cc1Cl
InChIKey: PLSCWZUPTWIUEC-NSCUHMNNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 463.32, ALogP 5.97, HBA 5, HBD 1, PSA 84.88, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(OC)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AHJHSANRNGKAFS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: LMEHKNIOALOSME-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.35, ALogP 5.98, HBA 6, HBD 1, PSA 94.11, QED 0.26
Compound (SMILES): CN(Cc1ccc(Br)cc1OC(F)(F)F)CC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1
InChIKey: KSWFHJFVFLWBLC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.49, ALogP 6.71, HBA 6, HBD 1, PSA 53.52, QED 0.3
Compound (SMILES): CN(C)c1nc(NC2CCC(CNC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: INNDGUNGHHCVFO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 566.42, ALogP 5.76, HBA 6, HBD 2, PSA 79.38, QED 0.38
Compound (SMILES): CN(C)c1nc(NC2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: AUHFSEIMAYONHH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 574.42, ALogP 4.62, HBA 7, HBD 1, PSA 87.66, QED 0.46
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3c(C)c(-c4c(C)cccc4C)c(=O)n(C)c3n2)cc1
InChIKey: SCXAQLWEFWQGGR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 485.63, ALogP 5.38, HBA 7, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: KENQBAJESGJICP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 580.45, ALogP 6.01, HBA 6, HBD 2, PSA 79.38, QED 0.34
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)c(OC)cc23)c1
InChIKey: LSUDEGUSHGUBCE-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.91, ALogP 6.09, HBA 6, HBD 1, PSA 80.06, QED 0.39
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3c(C)c(-c4ccccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: XPRLKGXPWFZGHU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.02, ALogP 5.42, HBA 7, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: XQQYSNIMBGWIEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibitory concentration tested against human Cannabinoid receptor 2 (hCB2)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.75, ALogP 8.1, HBA 3, HBD 0, PSA 45.91, QED 0.28
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: LDCMGLYXOOMRFQ-IYBDPMFKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 588.45, ALogP 5.06, HBA 7, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5C)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HVVIGJWBRVNGNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: MTTFKOZHQXOLAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(F)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HLXHEVMIMZKUPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(C(F)(F)F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KMXQQWMQGPWGFW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(OC)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: QILHXEYZDONICH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LKWRGPUPPVWOTK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 radioligand in membranes from HEK-A2B cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(C)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RAYVCIZUKXEHDM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5OC)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: JNJWKLSCJORTLT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity against Adenosine A2b receptor labeled by [3H]ZM-241385 in membranes prepared from HEK-A2B cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5Cl)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: XCOCGDNIRZYJDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(C#N)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LHHFHCIWESVLMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 511.54, ALogP 3.87, HBA 10, HBD 1, PSA 144.62, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(OC)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PDRZVSZGCJACJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5C(F)(F)F)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RZLNRVRBNKCEQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(Cl)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: UIFULPIWDUCSCB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(C)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OIOHCERAXJETSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5C)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: IYTGEKISEKLURT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(C(F)(F)F)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RRCWLVRYHSAAPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): O=C(O)[C@H]1Cc2ccccc2CC1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YMPRSEQZGBKKAZ-HMTLIYDFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Binding affinity for human Matrix metalloprotease-8
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.48, ALogP 4, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5OC)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: FAJOBWITFHEMMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(Cl)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: NPHDEJSDZKQEKG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5F)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: IHLGTHQZIHOELI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc12
InChIKey: LSRCKLCZCMWKGS-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.06, ALogP 8.64, HBA 2, HBD 1, PSA 42.23, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: NANDHAUMIKXADP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): COc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: VWKLNUPRXXIKKE-WMZOPIPTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 9.69 nM (pChEMBL 8.010000228881836)
Descriptors: MW 315.44, ALogP 3.52, HBA 4, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: YLQFFYJKBKUKLF-WMZOPIPTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT receptor expressed in HEK293 cells
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 299.44, ALogP 3.82, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)Cc1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O
InChIKey: RPSREAHMBSYUSD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.68, ALogP 6.61, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C(F)(F)F)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: SEEWEGGTAWVJKR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DEEQOLBYTQLJHH-MENCHSDRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory concentration against Opioid receptor mu 1 was measured using guinea pig ileum assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1126.33
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NCCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YHWMMBKGEDGQFW-LEPIMFGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory concentration against Opioid receptor delta 1 was measured using mouse vas deferens assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1154.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C#N)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HOUSHONDWSCQEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 511.54, ALogP 3.87, HBA 10, HBD 1, PSA 144.62, QED 0.31
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YYNCXEIEPLRPCR-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 586.69, ALogP 1.88, HBA 7, HBD 4, PSA 151.06, QED 0.24
Compound (SMILES): NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JZSLBNUKUIAYPN-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory concentration against Opioid receptor delta 1 was measured using mouse vas deferens assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 586.69, ALogP 0.7, HBA 7, HBD 6, PSA 179.88, QED 0.1
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Cn1nnc(-c2ccc3nc(-c4ccc(CN5CCC(n6c(O)nc7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)n1
InChIKey: CTMFNTMZZCWIHH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 593.7, ALogP 6.05, HBA 10, HBD 1, PSA 110.67, QED 0.25
Compound (SMILES): Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(O)nc7ccccc76)CC5)cc4)nc3c2)n1
InChIKey: IJORQFLBQKXKHJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 593.7, ALogP 6.05, HBA 10, HBD 1, PSA 110.67, QED 0.25
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1
InChIKey: UEJWBQCBMLOKJQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 551.65, ALogP 6.32, HBA 6, HBD 2, PSA 95.49, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PMYWZDRRZPJWHV-UNHORJANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory concentration against Opioid receptor delta 1 was measured using mouse vas deferens assay
Measurement: IC50 = 3203 nM (pChEMBL 5.489999771118164)
Descriptors: MW 831.97, ALogP 1.62, HBA 9, HBD 7, PSA 237.49, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NCCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SDEZJRFUZMVTCN-UJKKYYSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory concentration against Opioid receptor delta 1 was measured using mouse vas deferens assay
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 860.02, ALogP 2.05, HBA 10, HBD 7, PSA 237.49, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(F)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YUSPEUJNXAIUCW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): Oc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1Cc1ccccc1
InChIKey: UYMMZCJEAFAEMD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.69, ALogP 7, HBA 7, HBD 2, PSA 87.3, QED 0.22
Compound (SMILES): O=c1[nH]c(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cc1ccc(O)cc1
InChIKey: WUKJMTIZYFCXHS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 45270 nM (pChEMBL 4.340000152587891)
Descriptors: MW 583.69, ALogP 5.88, HBA 6, HBD 3, PSA 107.01, QED 0.22
Compound (SMILES): CCC(C)c1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O
InChIKey: ILSSGVAAXSWLME-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.68, ALogP 6.92, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(F)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LHMYROXNDKDUQN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: OGDLQAXDJMXJMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibitory concentration tested against human Cannabinoid receptor 2 (hCB2)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 547.82, ALogP 7.98, HBA 3, HBD 1, PSA 51.22, QED 0.26
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity for cannabinoid receptor 2
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(Br)c3)CC2)nc2ccccc12
InChIKey: RFTNZWFCHDUSMZ-HDICACEKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 468.4, ALogP 4.61, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): N=C(CC(O)COc1ccccc1-c1ccccc1)N1CCCCC1
InChIKey: HSVZQQYIMKLNLN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +:inactive
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.45, ALogP 3.95, HBA 3, HBD 2, PSA 56.55, QED 0.62
Compound (SMILES): CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-XIFFEERXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIKey: BXGRLXRXUOGKTC-HDICACEKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 457.5, ALogP 4.87, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: XWQCEKPUKCEUCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibitory concentration tested against human Cannabinoid receptor 2 (hCB2)
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 561.84, ALogP 8.37, HBA 3, HBD 1, PSA 51.22, QED 0.24
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)CC2)nc2ccccc12
InChIKey: IESRGXWBZDJPLC-HDICACEKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.49, ALogP 3.99, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc12
InChIKey: UGUPGQUFTPDBTH-IYBDPMFKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.39, ALogP 5.16, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): Oc1ccc2oc3ncc(Cl)c(-c4ccccc4)c3c2c1
InChIKey: ZIQWKLHPPBMFJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.73, ALogP 5.01, HBA 3, HBD 1, PSA 46.26, QED 0.54
Compound (SMILES): CC(C)(N)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIKey: CBJJSCYIXJYEAW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 339.44, ALogP 5.16, HBA 3, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12
InChIKey: WNFJTGITKNIPNM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): Oc1ccc2oc3ncc(Br)c(-c4ccccc4)c3c2c1
InChIKey: ALIOQXGVNHUSRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 340.18, ALogP 5.12, HBA 3, HBD 1, PSA 46.26, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H]2CC[C@@H](Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIKey: FTXAKSJEBVGKHR-HDICACEKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 449.56, ALogP 3.87, HBA 7, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
InChIKey: JFNKXGOEOQCXDM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.51, ALogP 2.78, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(C#N)c3)CC2)nc2ccccc12
InChIKey: LNOMHNHLGYHPNB-KDURUIRLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.51, ALogP 3.72, HBA 6, HBD 2, PSA 93.94, QED 0.66
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: BBOBQBOYMRDFSY-GADTUSCJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 608.74, ALogP 6.43, HBA 7, HBD 2, PSA 117.3, QED 0.12
Compound (SMILES): CN(C)c1nc(NC2CCC(NCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: PUTAQVRRQAPAQX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.41, ALogP 5.87, HBA 6, HBD 2, PSA 62.31, QED 0.39
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): O=c1cnc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]1
InChIKey: KUIOUPFLVCDGMI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.57, ALogP 4.58, HBA 5, HBD 2, PSA 86.78, QED 0.39
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)cc3)CC2)nc2ccccc12
InChIKey: ZICGUURZNAJJKQ-HDICACEKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.49, ALogP 3.99, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: APOBSGRZASPDHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Effective concentration against human Cannabinoid receptor 1 (hCB1)
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 511.84, ALogP 7.7, HBA 3, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RJEWWPFKTYWTSS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2a adrenergic receptor
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 607.76, ALogP 5.29, HBA 6, HBD 3, PSA 130.6, QED 0.15
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(Cl)c3)CC2)nc2ccccc12
InChIKey: PCMKFHUKCPUDQK-HDICACEKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.95, ALogP 4.5, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): CN(C)c1nc(NC2CCN(Cc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: FFRCQBGVCKTCAM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.39, ALogP 5.43, HBA 6, HBD 1, PSA 53.52, QED 0.46
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: XBTPFPWYGMNPPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 508.62, ALogP 5.42, HBA 5, HBD 4, PSA 109.46, QED 0.15
Compound (SMILES): CCOc1ccc(CNc2ccc(C(=N)N)cc2)cc1OCC
InChIKey: KWXVDUACPKJCCN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.4, ALogP 3.38, HBA 4, HBD 3, PSA 80.36, QED 0.52
Compound (SMILES): N[C@H](C(=O)N1CCc2ccccc2C1)C1CCCCC1
InChIKey: JZWIQUOOJPLTGM-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 3016 nM (pChEMBL 5.519999980926514)
Descriptors: MW 272.39, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: DOPKEMLQPPMASL-RHYYYUDTSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37