lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1SC1CCCCC1
InChIKey: FECMCAMNQXKRAT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.44, ALogP 4.97, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CC(C)C(C)SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: ULXXZQMDFJZLRJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.43, ALogP 4.68, HBA 3, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CC(C)SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: VDJWEYXCPNKJIB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.37, ALogP 4.04, HBA 3, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCC(C)CSC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: IJQCNDCYVWXJEL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.43, ALogP 4.68, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1SCCO
InChIKey: HGKXSMOTDGVLMB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.35, ALogP 2.63, HBA 4, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): COC(=O)CSC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: JYQHXOXXLPSQJC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.36, ALogP 2.81, HBA 5, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): COC(=O)CCSC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: SNEHSKLXEDCFTE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.38, ALogP 3.2, HBA 5, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIKey: OVACUAFASUXHKW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.42, ALogP 4.84, HBA 3, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): Cc1ccccc1CSC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: BDRZQICQGOUEEV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.44, ALogP 5.14, HBA 3, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1SCc1cccc(C(F)(F)F)c1
InChIKey: IYHVUQVMGVBAHF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.42, ALogP 5.85, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1ccc(CSC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIKey: RKBZJPCSUPCIEJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.44, ALogP 5.14, HBA 3, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): COc1ccc(CSC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIKey: JARCILOJWCANAG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.44, ALogP 4.84, HBA 4, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1SCc1ccc(Cl)cc1Cl
InChIKey: MYRYGTRPTLGKIT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.31, ALogP 6.14, HBA 3, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc2ccccc12
InChIKey: JOKZQBNKCDOWHP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.45, ALogP 5.85, HBA 3, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc2ccccc2c1
InChIKey: JIXAPNUNTJTYHW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.45, ALogP 5.85, HBA 3, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccn1
InChIKey: CSWAUYZSUCTEIJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.38, ALogP 4.09, HBA 4, HBD 1, PSA 50.19, QED 0.93
Compound (SMILES): Cc1cc(C)c(SC2=C(O)CC(c3ccccc3)CC2=O)nc1C#N
InChIKey: VHDKPQTYQWEQOU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.44, ALogP 4.58, HBA 5, HBD 1, PSA 73.98, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cccs1
InChIKey: VNIAWGPSDGTHIN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 4.76, HBA 4, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1nccs1
InChIKey: QPJLEYWIHJQTSC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 4.15, HBA 5, HBD 1, PSA 50.19, QED 0.93
Compound (SMILES): Cc1csc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIKey: FLWWHHDFDQKHRE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.44, ALogP 4.46, HBA 5, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ncc[nH]1
InChIKey: CHWZLFKIROQLAG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 3.42, HBA 4, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1nncs1
InChIKey: LZXFNJKFWSTWDH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 3.55, HBA 6, HBD 1, PSA 63.08, QED 0.94
Compound (SMILES): Cc1nnc(SC2=C(O)CC(c3ccccc3)CC2=O)s1
InChIKey: VMTKURQKDSYWAK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 3.85, HBA 6, HBD 1, PSA 63.08, QED 0.93
Compound (SMILES): Nc1nnc(SC2=C(O)CC(c3ccccc3)CC2=O)s1
InChIKey: OSFOLFBIKUYETL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 3.13, HBA 7, HBD 2, PSA 89.1, QED 0.9
Compound (SMILES): CSc1nnc(SC2=C(O)CC(c3ccccc3)CC2=O)s1
InChIKey: HUHJNCOYUMWKFP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.49, ALogP 4.27, HBA 7, HBD 1, PSA 63.08, QED 0.83
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ncccn1
InChIKey: MHMQTYKFLPBZEM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.37, ALogP 3.49, HBA 5, HBD 1, PSA 63.08, QED 0.88
Compound (SMILES): Cc1ccnc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIKey: FTKQUSDCWNCAIE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.39, ALogP 3.79, HBA 5, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): Cc1cc(C)nc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIKey: OVRJLZAAKASFCK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.42, ALogP 4.1, HBA 5, HBD 1, PSA 63.08, QED 0.86
Compound (SMILES): Cc1cnc(SC2=C(O)CC(c3ccccc3)CC2=O)nc1O
InChIKey: JNJKOHFJYLBHEK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 3.5, HBA 6, HBD 2, PSA 83.31, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc(SC2=C(O)CC(c3ccccc3)CC2=O)nc1N
InChIKey: FLCVMWRBQGVDQI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.45, ALogP 3.24, HBA 8, HBD 2, PSA 115.4, QED 0.6
Compound (SMILES): Nc1cc(N)nc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIKey: KOENHDVEWRKYIN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.4, ALogP 2.65, HBA 7, HBD 3, PSA 115.12, QED 0.74
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1nc(O)cc(C(F)(F)F)n1
InChIKey: JHBHIQFPFBQGFV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.36, ALogP 4.21, HBA 6, HBD 2, PSA 83.31, QED 0.77
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1nc2ccccc2s1
InChIKey: KOQQYCFZRHBKFR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.47, ALogP 5.3, HBA 5, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1nc2ccccc2o1
InChIKey: LQHAPAAXOZGWAN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.4, ALogP 4.84, HBA 5, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1nc2ccc(Cl)cc2[nH]1
InChIKey: BENIKIXHKBSOPC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.86, ALogP 5.22, HBA 4, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): Cc1ccc2nc(SC3=C(O)CC(c4ccccc4)CC3=O)[nH]c2c1
InChIKey: LPKIIEBKNBOEBC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.44, ALogP 4.88, HBA 4, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): Nc1ccc2nc(SC3=C(O)CC(c4ccccc4)CC3=O)[nH]c2c1
InChIKey: MJBQIDQBUSDEPK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.43, ALogP 4.15, HBA 5, HBD 3, PSA 92, QED 0.62
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SEQRSWCSIFTBJK-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.89, ALogP 4.97, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2nccs2)CC1
InChIKey: NEIXUFDJEAMIIT-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.46, ALogP 3.77, HBA 4, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cnccn2)CC1
InChIKey: OCQUYHAABIXBFQ-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.42, ALogP 3.11, HBA 4, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cccnn2)CC1
InChIKey: HXWQWMSVEYXDEN-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.42, ALogP 3.11, HBA 4, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): Cc1ccnc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1
InChIKey: PGUATYSTQZJBIB-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.45, ALogP 3.41, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIKey: LZCVKBKOGCUSLX-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.42, ALogP 4.12, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(c1cccc(-c2ccccc2)c1)N1CCN(c2ncccn2)CC1
InChIKey: WIYYSXLJXPFEBP-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 344.42, ALogP 3.11, HBA 4, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIKey: USLCVOLEVWHDKH-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 344.42, ALogP 3.11, HBA 4, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCN(c2ncccn2)CC1
InChIKey: DNFIKGVLGPRNPN-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.42, ALogP 4.12, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: FORKQRVCGPWUGQ-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 378.86, ALogP 3.76, HBA 4, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: WNYOKIADMYAOIR-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.42, ALogP 4.12, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: VEBHUNRIWMOSAA-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.41, ALogP 4, HBA 5, HBD 0, PSA 58.56, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1
InChIKey: LDKDGKGTGCMHGV-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.43, ALogP 2.98, HBA 5, HBD 0, PSA 73.12, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: IWBHIDYRKOQAMU-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 358.45, ALogP 3.41, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: NGKVENZQSVABNT-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 372.47, ALogP 3.67, HBA 4, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: VOBNLGLHGGPWRR-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.86, ALogP 3.76, HBA 4, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: ADTXZYYEAXTUID-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.42, ALogP 4.12, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: DBIMJVGOQWYEGI-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.43, ALogP 2.98, HBA 5, HBD 0, PSA 73.12, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: KOAYZRLFZAVUSH-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.44, ALogP 3.11, HBA 5, HBD 0, PSA 58.56, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: CEGBGIKVTPYRLI-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.41, ALogP 3.25, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): O=C(c1ccc(C2CCCCC2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: ZQBUOQCPMGKPMQ-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.47, ALogP 3.49, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=C(c1ccc(-c2ccccn2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: FVAAYPBSCWBSGB-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.41, ALogP 2.5, HBA 5, HBD 0, PSA 62.22, QED 0.73
Compound (SMILES): O=C(c1ccc(-n2cccc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: GAKALYOZKAXZGM-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.39, ALogP 2.23, HBA 5, HBD 0, PSA 54.26, QED 0.74
Compound (SMILES): O=C(c1ccc(-n2ccnc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: VOSSXNPYKJNXDZ-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 1.62, HBA 6, HBD 0, PSA 67.15, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)s2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: LDDYEQQCLSXXRT-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.89, ALogP 3.82, HBA 5, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): Cc1csc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1
InChIKey: GOBXWJZMRDMTJF-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 364.47, ALogP 3.48, HBA 5, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)s1
InChIKey: BAHPMVAZGYQLKY-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.47, ALogP 3.48, HBA 5, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIKey: XSVCSTWGLNNVQX-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.43, ALogP 2.67, HBA 5, HBD 0, PSA 66.4, QED 0.66
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: GZCVWNCCNSECKL-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 360.42, ALogP 3.23, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): O=C(c1ccc(OCc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: CIWQTFNQROPJCC-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.44, ALogP 3.02, HBA 5, HBD 0, PSA 58.56, QED 0.69
Compound (SMILES): O=C(c1ccc(OCCc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: HNGOEZIXQROMGA-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 388.47, ALogP 3.06, HBA 5, HBD 0, PSA 58.56, QED 0.65
Compound (SMILES): O=C(c1ccc(NCc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: DZUCBXJLKUSLEV-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.46, ALogP 3.05, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIKey: PRNRHIGTJWZPDT-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.62, HBA 5, HBD 1, PSA 78.43, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1)OCc1ccccc1
InChIKey: NRUFCYGGRJCTOA-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.19, HBA 6, HBD 1, PSA 87.66, QED 0.69
Compound (SMILES): CC(C)(C)C1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: SCGSAVDDUIZHRX-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.97, ALogP 5.17, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CC1(C)CN(c2ncccn2)CCN1C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: ZSWWBIUKCXXAIG-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.92, ALogP 4.54, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): CC1CN(c2ncccn2)CC(C)N1C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: LXJODPCGTFUTQX-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.92, ALogP 4.54, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): CC1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1c1ncccn1
InChIKey: DXAHUFHFRZSFKN-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.45, ALogP 3.49, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CCN(c2ncccn2)CC1CO
InChIKey: VXTAPSQWHHAYRC-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 408.89, ALogP 3.12, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): O=C(O)C1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: SNSQXGGAKOTWQM-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.87, ALogP 3.21, HBA 5, HBD 1, PSA 86.63, QED 0.69
Compound (SMILES): CN(C)C(=O)C1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: RTTLZSSZKSRTED-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 449.94, ALogP 3.22, HBA 5, HBD 0, PSA 69.64, QED 0.61
Compound (SMILES): C[C@H]1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: BYEFJGPFPNMSBM-INIZCTEOSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.89, ALogP 4.15, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: BYEFJGPFPNMSBM-MRXNPFEDSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.89, ALogP 4.15, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CCCN(c2ncccn2)CC1
InChIKey: RFLDNFNNYHRPIY-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.89, ALogP 4.15, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): CN(CCN(C)c1ncccn1)C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: MEVHDHXAXLLTOJ-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 380.88, ALogP 4.01, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC2CC1CN2c1ncccn1
InChIKey: AENWJYFHGDVCMH-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 390.87, ALogP 3.9, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC2CN(c3ncccn3)CC2C1
InChIKey: DGVPWHORJWLKNC-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.9, ALogP 4.01, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC2CCC(C1)N2c1ncccn1
InChIKey: YUHUOLOVNSFCND-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.9, ALogP 4.29, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1C2CCC1CN(c1ncccn1)C2
InChIKey: FNHAFYQTHUKPIU-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.9, ALogP 4.29, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIKey: MIPXMANSKCUCCX-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 358.45, ALogP 3.41, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): O=C(N1CCCCC1)n1cccn1
InChIKey: RVUWRYIKKXZWFA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 179.22, ALogP 1.34, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): Cc1cnn(C(=O)N2CCCCC2)c1
InChIKey: OSNDHJDVIJJVOE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 193.25, ALogP 1.65, HBA 3, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): N#Cc1cnn(C(=O)N2CCCCC2)c1
InChIKey: RPILUPLZIDIEEV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 204.23, ALogP 1.21, HBA 4, HBD 0, PSA 61.92, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)n2cccn2)CC1
InChIKey: PTANHFGPGVCEMD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 280.33, ALogP 1.4, HBA 5, HBD 0, PSA 67.67, QED 0.72
Compound (SMILES): Cc1cnn(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: HJQWRDQCFRVZTL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.36, ALogP 1.71, HBA 5, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(C#N)cn2)CC1
InChIKey: DWSGGILHURQSQX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 305.34, ALogP 1.28, HBA 6, HBD 0, PSA 91.46, QED 0.72
Compound (SMILES): O=C(N1CCN(Cc2ccccc2)CC1)n1cccn1
InChIKey: VDUCASWEOFMWAI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 270.34, ALogP 1.67, HBA 4, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: DMCUEJQOGMGYGQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.36, ALogP 1.98, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: SFVIMXVIVZADHD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 295.35, ALogP 1.54, HBA 5, HBD 0, PSA 65.16, QED 0.84
Compound (SMILES): O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cccn1
InChIKey: YLXCAQDUFRLKBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 320.4, ALogP 2.82, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: DCDUAPIMELMNRT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 334.42, ALogP 3.13, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: WUONWIDYVGZPKC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 345.41, ALogP 2.69, HBA 5, HBD 0, PSA 65.16, QED 0.72
Compound (SMILES): O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cc(Br)cn1
InChIKey: BBYIOAMFALUCTR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 399.29, ALogP 3.58, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cc(I)cn1
InChIKey: OPBMZDPVUURNKM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 446.29, ALogP 3.43, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): O=C(N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1)n1cccn1
InChIKey: VBTZHMZIPNJLLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.43, ALogP 3.34, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: DNCWRSCWBREESA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.46, ALogP 3.64, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): COC(=O)c1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: HZJUKWAPMUWQBZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 378.43, ALogP 2.61, HBA 6, HBD 0, PSA 67.67, QED 0.66
Compound (SMILES): O=C(N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIKey: IDKIWSBAUWXKAS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.46, ALogP 3.25, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: IWTMREHDGHVQRU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 3.56, HBA 5, HBD 0, PSA 50.6, QED 0.67
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: ZILXFBHJNDWIIP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 401.47, ALogP 3.12, HBA 6, HBD 0, PSA 74.39, QED 0.66
Compound (SMILES): O=C(N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1)n1cccn1
InChIKey: QTYFGYPPYMJMNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 362.43, ALogP 3.46, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)c1
InChIKey: OMWIDGPVQUAJDH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.46, ALogP 3.77, HBA 5, HBD 0, PSA 50.6, QED 0.7
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)c1
InChIKey: ATQGOVCLTGCFSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 387.44, ALogP 3.33, HBA 6, HBD 0, PSA 74.39, QED 0.69
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: LEBGEOOMHBZHNF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 371.44, ALogP 3.21, HBA 5, HBD 0, PSA 65.16, QED 0.71
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cccn1
InChIKey: UJHDXVGWUYNVSD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 243.31, ALogP 2.46, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): Cc1cnn(C(=O)NCCCCc2ccccc2)c1
InChIKey: CNJTYYSAEAUODO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 257.34, ALogP 2.77, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): N#Cc1cnn(C(=O)NCCCCc2ccccc2)c1
InChIKey: PEGSVZCGVFZWOF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 268.32, ALogP 2.34, HBA 4, HBD 1, PSA 70.71, QED 0.85
Compound (SMILES): O=C(OCCCCc1ccccc1)n1cccn1
InChIKey: HSMREXXLYRBNPF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 244.29, ALogP 2.89, HBA 4, HBD 0, PSA 44.12, QED 0.76
Compound (SMILES): Cc1cnn(C(=O)OCCCCc2ccccc2)c1
InChIKey: HZOVDZUSTJRROU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 258.32, ALogP 3.2, HBA 4, HBD 0, PSA 44.12, QED 0.77
Compound (SMILES): N#Cc1cnn(C(=O)OCCCCc2ccccc2)c1
InChIKey: XLQTWTDBODFVPM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 269.3, ALogP 2.76, HBA 5, HBD 0, PSA 67.91, QED 0.78
Compound (SMILES): O=C(CCCCCc1ccccc1)n1cccn1
InChIKey: AMSJDUARDZGBLS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 242.32, ALogP 3.33, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1cnn(C(=O)CCCCCc2ccccc2)c1
InChIKey: XHZYWKXQHIPRIZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 256.35, ALogP 3.63, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): N#Cc1cnn(C(=O)CCCCCc2ccccc2)c1
InChIKey: BSJFPVZNBWEEDQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 267.33, ALogP 3.2, HBA 4, HBD 0, PSA 58.68, QED 0.76
Compound (SMILES): O=C(NCc1ccc(OCc2ccccc2)cc1)n1cccn1
InChIKey: XXJSPDZJNMEHMO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.35, ALogP 3.22, HBA 4, HBD 1, PSA 56.15, QED 0.79