lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(NC2CCCCC2)n1
InChIKey: IBXQOGXYFIMECI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 201.27, ALogP 2.7, HBA 3, HBD 1, PSA 48.71, QED 0.8
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NC2CCCCC2)n1
InChIKey: UEZMKFGTDYYCKL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 349.44, ALogP 3.07, HBA 5, HBD 2, PSA 90.7, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)cc1
InChIKey: VLROHFCAQABUTJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 379.46, ALogP 3.07, HBA 6, HBD 2, PSA 99.93, QED 0.77
Compound (SMILES): COc1cccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)c1
InChIKey: YZBDFADJOLGKFN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 379.46, ALogP 3.07, HBA 6, HBD 2, PSA 99.93, QED 0.77
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccc(N3CCCC3)cc2)c(NC2CCCCC2)n1
InChIKey: RLZJPYQRSZCAJD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 418.55, ALogP 3.67, HBA 6, HBD 2, PSA 93.94, QED 0.71
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: WUSIIHCESPBBHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 257.36, ALogP 4.15, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NC3CCCCC3)cc2)CC1
InChIKey: DNXUCHBIMIYWNQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 447.59, ALogP 2.82, HBA 7, HBD 2, PSA 97.18, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)cc1
InChIKey: GUUHOTXBVVLLAX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 367.45, ALogP 2.79, HBA 6, HBD 2, PSA 99.93, QED 0.78
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: RQMWJSWLKXHIEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 271.39, ALogP 4.54, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccccc2)cs1
InChIKey: COGBCEGBFYNSQK-NBVRZTHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccccc3)cs2)CC1
InChIKey: PXVGXDMYLCHKEL-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): COc1cccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)c1
InChIKey: GJHYTSFTSOMLTG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.45, ALogP 2.79, HBA 6, HBD 2, PSA 99.93, QED 0.78
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1ccc(N2CCCC2)cc1
InChIKey: PGLXWYLXLAJRJG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 406.53, ALogP 3.38, HBA 6, HBD 2, PSA 93.94, QED 0.73
Compound (SMILES): Cc1csc(N/N=C/c2ccccc2)n1
InChIKey: ISWPMJHILWYVLQ-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 217.3, ALogP 2.9, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccccc1
InChIKey: DWKMMHAIALSICX-GZTJUZNOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 279.37, ALogP 4.26, HBA 4, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1csc(N/N=C/c2ccc(Cl)cc2)n1
InChIKey: YYEGQFKODLFTHT-AWNIVKPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 251.74, ALogP 3.55, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: RZGXNMYCQHETTM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 435.58, ALogP 2.53, HBA 7, HBD 2, PSA 97.18, QED 0.69
Compound (SMILES): CN1CCN(c2cccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1
InChIKey: LCGRTAPRJZMTIT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 435.58, ALogP 2.53, HBA 7, HBD 2, PSA 97.18, QED 0.69
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: YQKYELGBAMTOTP-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 313.81, ALogP 4.91, HBA 4, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): Cc1csc(N/N=C/c2ccc(Cl)cc2Cl)n1
InChIKey: QGQUDVAFRROCRZ-LHHJGKSTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)c(Cl)c1
InChIKey: JGHFDLIBYHZMBE-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 348.26, ALogP 5.56, HBA 4, HBD 1, PSA 37.28, QED 0.49
Compound (SMILES): Cc1ccc(/C=N/c2nc(C)cs2)cc1
InChIKey: XCLZPFWMWOGGMI-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 216.31, ALogP 3.51, HBA 3, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): Cc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1
InChIKey: MKIDUZMOHGKSDW-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 278.38, ALogP 4.87, HBA 3, HBD 0, PSA 25.25, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: GASCFELIQZXIAB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 449.6, ALogP 2.53, HBA 7, HBD 2, PSA 97.18, QED 0.64
Compound (SMILES): CN1CCC(Oc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: AKAUMTCIIOMDTI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 450.59, ALogP 3.25, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)cc1OCCn1ccnc1
InChIKey: UPWNNHRBMJWIBW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 477.57, ALogP 3.06, HBA 9, HBD 2, PSA 126.98, QED 0.43
Compound (SMILES): N#Cc1nccc(NC2CCCCC2)n1
InChIKey: UWPRHHHJGYCNGK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 202.26, ALogP 2.09, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1ccnc(NC2CCCCC2)n1
InChIKey: SOIZAJGZULPDSF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 202.26, ALogP 2.09, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)cs2)cc1
InChIKey: JDMMIMJFRBFCCE-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 247.32, ALogP 2.91, HBA 5, HBD 1, PSA 46.51, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: TVHIARIRJKWZOJ-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.39, ALogP 4.26, HBA 5, HBD 1, PSA 46.51, QED 0.57
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)cs2)cc1OC
InChIKey: MLWKMTQMFKCQSY-VGOFMYFVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 277.35, ALogP 2.91, HBA 6, HBD 1, PSA 55.74, QED 0.67
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1ccc(OCCn2ccnc2)cc1
InChIKey: HWNYTOPEHDSGOF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 447.54, ALogP 3.05, HBA 8, HBD 2, PSA 117.75, QED 0.49
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1cccc(OCCn2ccnc2)c1
InChIKey: CAQLLDUOKIHSBN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 447.54, ALogP 3.05, HBA 8, HBD 2, PSA 117.75, QED 0.49
Compound (SMILES): N#Cc1cncc(NC2CCCCC2)n1
InChIKey: PMZPBAKZCBFXTK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 202.26, ALogP 2.09, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1cccc(NC2CCCCC2)c1
InChIKey: XIHWAWBICWAQHQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 200.28, ALogP 3.3, HBA 2, HBD 1, PSA 35.82, QED 0.79
Compound (SMILES): NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NTJDGOIOMBYDLX-SSGXOEHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 660.78, ALogP 2.83, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PXTYYNQYSIYWFW-SSGXOEHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 660.78, ALogP 2.83, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2cccc3ccccc23)C(N)=O)cc(C)c1O
InChIKey: SFFOEWDACJBOOX-ZFOKTMFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 688.83, ALogP 3.44, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)cc(C)c1O
InChIKey: DAHITVLHYSLLFU-ZFOKTMFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against mu opioid receptor assessed as effect on endomorphin-2-induced calcium response in CHO cells by aequorin luminescence based calcium assay
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 688.83, ALogP 3.44, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): NNC(=O)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: YYAYYDNPUWYKTB-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 238.2, ALogP -0.69, HBA 5, HBD 3, PSA 127.36, QED 0.28
Compound (SMILES): NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MDZXNEFZMWHDRL-RACKDBBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against mu opioid receptor assessed as effect on endomorphin-2-induced calcium response in CHO cells by aequorin luminescence based calcium assay
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 621.74, ALogP 2.35, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): CC(=O)NCc1ccc(S(=O)(=O)NN)cc1
InChIKey: CGRYPTWFPIABOI-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 243.29, ALogP -0.53, HBA 4, HBD 3, PSA 101.29, QED 0.49
Compound (SMILES): NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UHSIKTZSFPWTDC-RACKDBBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 621.74, ALogP 2.35, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(N)=O)cc(C)c1O
InChIKey: UOSWQKPDVGZIDQ-YGXYGYJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against mu opioid receptor assessed as effect on endomorphin-2-induced calcium response in CHO cells by aequorin luminescence based calcium assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1OC
InChIKey: BSEPFHLJLCBUOA-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.42, ALogP 4.27, HBA 6, HBD 1, PSA 55.74, QED 0.54
Compound (SMILES): Cc1csc(/N=C/c2ccccc2C)n1
InChIKey: RWWWHRYHNQVVLL-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 216.31, ALogP 3.51, HBA 3, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): Cc1ccccc1/C=N/c1nc(-c2ccccc2)cs1
InChIKey: UVOIMPDTMTUIEJ-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 278.38, ALogP 4.87, HBA 3, HBD 0, PSA 25.25, QED 0.63
Compound (SMILES): CC(C)C1(C)SC(NCc2ccccc2)=NC1=O
InChIKey: IUURRDZAZOQTCE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 262.38, ALogP 2.82, HBA 3, HBD 1, PSA 41.46, QED 0.91
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)ccn1
InChIKey: XKBVARCCCUFGJS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 522.65, ALogP 7.59, HBA 6, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): NNC(=O)CNC(=O)c1ccccc1C(F)(F)F
InChIKey: WUBIJSKYXHYREU-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 261.2, ALogP 0.43, HBA 3, HBD 3, PSA 84.22, QED 0.42
Compound (SMILES): NNC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: XHCMPXCFFWSJLI-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 261.2, ALogP 0.43, HBA 3, HBD 3, PSA 84.22, QED 0.42
Compound (SMILES): NNC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WOJQFGQDPPEMEI-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 261.2, ALogP 0.43, HBA 3, HBD 3, PSA 84.22, QED 0.42
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C)c1
InChIKey: SRFCEZYLYMKEJM-YNOBPPCASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by MBPC125Swe assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.71, ALogP 3.68, HBA 5, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIKey: LGDNUDSMQOSWOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 548.57, ALogP 6.63, HBA 7, HBD 2, PSA 92.27, QED 0.27
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1oc3ccccc3c21
InChIKey: LJKKZFJQIHKQPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 326.31, ALogP 4.1, HBA 3, HBD 2, PSA 75.1, QED 0.42
Compound (SMILES): COc1c(F)cc(C(=O)NCC(=O)NN)c(F)c1F
InChIKey: SMWQYEIUQZLZKS-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 277.2, ALogP -0.17, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H](C)C(=O)NCC(C)C)c1
InChIKey: SRFCEZYLYMKEJM-AOLGGSBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by MBPC125Swe assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 574.71, ALogP 3.68, HBA 5, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2F)n1
InChIKey: PKXWIRGLQUSSIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 566.56, ALogP 6.77, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1sc3ccccc3c21
InChIKey: QVCSOZKNTATQLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 1795 nM (pChEMBL 5.75)
Descriptors: MW 328.4, ALogP 4.93, HBA 2, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): O=C1NCc2c1c1c3ccccc3sc1c1[nH]c3ccccc3c21
InChIKey: WENCWJUIDFEPSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.4, ALogP 4.93, HBA 2, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): O=C(NO)[C@H]1CCCN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: ONHHOEXQJXSXKC-KKUMJFAQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 317.39, ALogP 0.88, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): CCC(C)NC(=O)[C@@H]1[C@@H](C(=O)NO)CC2(CC2)CN1C
InChIKey: AXVVLBQLURTOIQ-DVRYWGNFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 283.37, ALogP 0.51, HBA 4, HBD 3, PSA 81.67, QED 0.52
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C)c1
InChIKey: FSBAIGISIGFDRJ-PWUSVURUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by MBPC125Swe assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 588.74, ALogP 3.99, HBA 5, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)(C)C(=O)NCC(C)C)c1
InChIKey: USWOYPKVOXJJPM-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by MBPC125Swe assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 602.77, ALogP 4.38, HBA 5, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: JEEOUWBWJFSMIP-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 581.7, ALogP 5.04, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): COc1cc(Nc2ncnc(-c3cccnc3Nc3cccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3)n2)cc(OC)c1OC
InChIKey: BRXKGRHLVVRORC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 641.69, ALogP 7.49, HBA 11, HBD 3, PSA 141.64, QED 0.12
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC4)c3Cl)c2n1
InChIKey: MEAFUDSYUNUCEX-VWLOTQADSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 735.74, ALogP 3.45, HBA 8, HBD 5, PSA 196.83, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: TVKOKXCMTWXQGJ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 747.79, ALogP 5.06, HBA 8, HBD 2, PSA 138.17, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: PWTMLUZFONSYFK-SANMLTNESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 747.79, ALogP 5.06, HBA 8, HBD 2, PSA 138.17, QED 0.25
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC5)CCCC4)c3Cl)c2n1
InChIKey: MQJJTDDIAHSQGU-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 761.78, ALogP 3.98, HBA 8, HBD 5, PSA 196.83, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN)CC5)CCCC4)c3Cl)c2n1
InChIKey: MIBABLYTRRUIAX-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 719.74, ALogP 4.46, HBA 8, HBD 3, PSA 160.95, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCN(C)C)N(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: SYZOYEODDGOCTH-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 775.84, ALogP 5.66, HBA 8, HBD 1, PSA 115.39, QED 0.21
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: KNPOCHBAQCIVHL-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 762.82, ALogP 5.2, HBA 7, HBD 2, PSA 134.93, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2ccccc2)c1
InChIKey: BBFRLBGJFFIVOR-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by MBPC125Swe assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 551.68, ALogP 5.03, HBA 4, HBD 3, PSA 81.67, QED 0.26
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2Cl)n1
InChIKey: PPELEVXKKDIBFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 583.01, ALogP 7.29, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1oc3ccccc3c21
InChIKey: DOZKSGRZZQMRCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 312.33, ALogP 4.46, HBA 2, HBD 2, PSA 58.03, QED 0.44
Compound (SMILES): O=C1NCc2c1c1c3ccccc3oc1c1[nH]c3ccccc3c21
InChIKey: NHUGCPJQFQQDDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 4.46, HBA 2, HBD 2, PSA 58.03, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: GGYBWFRTPPVUAZ-HOTGVXAUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.44, ALogP 0.6, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: SCOVLRMEIYKGOU-IRXDYDNUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.44, ALogP 1.57, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)c1
InChIKey: FSQSHDXWJKXBPP-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 677.57, ALogP 5.63, HBA 4, HBD 3, PSA 81.67, QED 0.19
Compound (SMILES): COc1cc(Nc2ncnc(-c3cccnc3Nc3ccccc3)n2)cc(OC)c1OC
InChIKey: YRSYWYSGZPRSOP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.47, ALogP 4.45, HBA 9, HBD 2, PSA 103.31, QED 0.42
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)(C(=O)N2CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC2)CC1
InChIKey: CVEVWPJOKBLXPW-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 805.85, ALogP 3.88, HBA 8, HBD 2, PSA 155.24, QED 0.26
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)n1
InChIKey: OJRMOHAWDGZYFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 562.6, ALogP 6.94, HBA 7, HBD 2, PSA 92.27, QED 0.25
Compound (SMILES): Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1
InChIKey: YEVPZIUDTUZJGY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.33, ALogP 3.87, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1C#Cc1cnc(N)nc1
InChIKey: KERAXCVZALMMNG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.51, ALogP 5.03, HBA 5, HBD 2, PSA 84.14, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: MITLEGOYVUMBJH-IRXDYDNUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.45, ALogP 1.66, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): CC1=C(c2ccccc2)CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)C1
InChIKey: KALKLNBLKRHXMI-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 369.47, ALogP 1.96, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1
InChIKey: CPVRYQAOUPSUDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 396.45, ALogP 5.13, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: HTUPONJUVMCVCW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1
InChIKey: FQVSDHOWSLEEKJ-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 764.8, ALogP 4.05, HBA 8, HBD 2, PSA 144.16, QED 0.26
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIKey: RMOHLQRQXWWOMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 566.56, ALogP 6.77, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3sc4ccccc4c23)Cc2ccccc2-1
InChIKey: VHADLUAWNCNLRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 341.39, ALogP 4.51, HBA 3, HBD 1, PSA 46.17, QED 0.42
Compound (SMILES): O=C1NCc2c1c1c(c3sc4ccccc4c23)Cc2ccccc2-1
InChIKey: IJICOKICFQCHBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 327.41, ALogP 4.87, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: SMNLJWDKCNVQNU-RDJZCZTQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 0.91, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: IWNGNUDBGMCFNB-RDJZCZTQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.47, ALogP 0.82, HBA 7, HBD 3, PSA 128.05, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncccc1-c1ccncn1
InChIKey: QJPWLLXUZHFJGQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncccc1-c1ccncn1
InChIKey: JQSZIQAUXOKNJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: OSZCHXOPUIXZNT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.73, ALogP 6.27, HBA 6, HBD 1, PSA 78.01, QED 0.27
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: HCCIGUCWPWQUJP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 579.7, ALogP 5.12, HBA 7, HBD 1, PSA 87.24, QED 0.32
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3CCSCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GFLXRLDXOTTYEB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 595.77, ALogP 5.83, HBA 7, HBD 1, PSA 78.01, QED 0.28
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: ZVJASHFHEVGXKC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 585.71, ALogP 6.14, HBA 6, HBD 1, PSA 78.01, QED 0.23
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: CIOJAMZWKYLIDE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 635.75, ALogP 5.33, HBA 7, HBD 1, PSA 112.15, QED 0.24
Compound (SMILES): COC(=O)N(NC(=O)c1c(CC2CCN(C3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: XCHBXYOIQFUWBY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 578.71, ALogP 6.25, HBA 6, HBD 1, PSA 84, QED 0.27
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: KQNYTTDHCMFOME-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 569.68, ALogP 5.87, HBA 6, HBD 1, PSA 78.01, QED 0.3
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3(C)CCCCC3)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: HGPRBKFRPZDYRT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 609.75, ALogP 6.8, HBA 6, HBD 1, PSA 78.01, QED 0.24
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3CCOCC3)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: OPNWBWOUADKLSR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 597.69, ALogP 5.26, HBA 7, HBD 1, PSA 87.24, QED 0.3
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C3(C)CCOCC3)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: XSLKCJFAEISGNN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 611.72, ALogP 5.65, HBA 7, HBD 1, PSA 87.24, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: AYLPVIWBPZMVSH-FCKMLYJASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1188.42
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: AQJFXYZAOCPIBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.45, ALogP 5.35, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1
InChIKey: CREAAGUFOMLCKF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.38, ALogP 4.64, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]cnc2c1
InChIKey: OCMPABRPNWBHCC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.39, ALogP 4.94, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: CDQQKPZINNWUDS-ROUUACIJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.46, ALogP 1.78, HBA 6, HBD 3, PSA 124.81, QED 0.39
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN2c3ccccc3CC2C1
InChIKey: RINLHBFSMHCDCB-ZWBSKUQPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.45, ALogP 0.52, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: OHHGYJBFPVJURR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.59, ALogP 6.36, HBA 6, HBD 2, PSA 83.04, QED 0.26
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIKey: QWGLBOWQKIXGQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 567.55, ALogP 6.17, HBA 8, HBD 2, PSA 105.16, QED 0.26
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3c2-c2ccccc2C3)Cc2ccccc2-1
InChIKey: MNTTYJWWYOYBPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 323.35, ALogP 3.71, HBA 2, HBD 1, PSA 46.17, QED 0.44
Compound (SMILES): O=C1NCc2c1c1c(c3c2-c2ccccc2C3)Cc2ccccc2-1
InChIKey: RDOWOYPUDCSPCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.37, ALogP 4.07, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: XKPUKZQRNSFQLM-JYJNAYRXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 343.43, ALogP 1.27, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: ZCDHAHOTIYZFKF-HOTGVXAUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.41, ALogP 1.18, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Nc2ncccc2-c2ccncn2)c1
InChIKey: VHCQYUCVMXQFBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.46, ALogP 5.87, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: IGYIMSLYOKOAJR-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 595.72, ALogP 3.46, HBA 7, HBD 2, PSA 125.48, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)cc1
InChIKey: ZMGRSVYTEJGXPC-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/G48V/I54V/L63P/V82A mutant
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 613.71, ALogP 3.59, HBA 7, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)c(F)c3)C(=O)O2)cc1
InChIKey: LAEBWIYUPGQNFS-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/G48V/I54V/L63P/V82A mutant
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 631.7, ALogP 3.73, HBA 7, HBD 2, PSA 125.48, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(C)=O)c3)C(=O)O2)cc1
InChIKey: SLMZIXVIEWNEAM-YPKYBTACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease D30N/L63P/N88D mutant
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 637.76, ALogP 3.66, HBA 8, HBD 2, PSA 142.55, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1
InChIKey: BUJKGFQFFGUYEM-YPKYBTACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease D30N/L63P/N88D mutant
Measurement: Ki = 0.179 nM (pChEMBL 9.75)
Descriptors: MW 637.76, ALogP 3.66, HBA 8, HBD 2, PSA 142.55, QED 0.26