lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(-c2cccc(CO)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: XMZCGKIJGJHOFR-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.49, ALogP 4.8, HBA 6, HBD 3, PSA 106.24, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccc(C(=O)O)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: RKYNKGUMMZZWOC-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 441.47, ALogP 5, HBA 6, HBD 3, PSA 123.31, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: MHPOLHJLQMEKGR-XJVFACRKSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 2301.53
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: ZEEBGMDNRGEKTP-IPBYKXOHSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 2315.56
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)[C@H](N)CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O
InChIKey: SQIRVWGJUPXWNM-MZNWTVGBSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2274.5
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O
InChIKey: WBZDJHZLWRGSMF-OOYNNWNISA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2260.47
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS
InChIKey: GSOXPWVKNMAHGU-XJVFACRKSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2302.51
Compound (SMILES): NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS
InChIKey: MQTOUMHAFSFFQL-HVQWGUAHSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2316.54
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS
InChIKey: XXSHUIIMGMMJFP-YOVVGYHUSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2258.46
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: JGQRJSNHMPUKAI-MHZWONBLSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2453.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: UKJVTPVEQLXYPI-WJLJJOJOSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 2467.66
Compound (SMILES): C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O)N(C)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1
InChIKey: UZKBDYAMYHNHFF-XQKNLMOFSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 2437.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: KAXYPGFLTITRQB-ZCYNLIDDSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 2449.67
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: PZOBIVLLPUFOQL-RMPHBCRMSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2453.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H]1CSCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(N)=O
InChIKey: HPRCWHCSCZMFQJ-HBITVJFRSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 2467.71
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: TVNVYAOLFQIAEX-RMPHBCRMSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 2437.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: KDMFQJKXTNBUNC-UOLJFXGESA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 2439.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: QWJNMBCHCKUZBV-UOLJFXGESA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 2455.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: AOLPOGSRGJIYIE-RMPHBCRMSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 2435.64
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1[C@@H](O)CCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: PPBVXSUPZQDFBB-CRPSYRINSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 2465.67
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: XCFYZTDIBUFVAZ-WJLJJOJOSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 2465.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: DUBAHTAGCYGUCE-MBLRFWEJSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 2451.69
Compound (SMILES): CC(C)(O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: ZGDGSECJFYOEPU-RGEJPJQLSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 2467.68
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: CUDBXNJAJAOQOT-NHFCYKMCSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 2423.63
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: JGQRJSNHMPUKAI-IPEAQFJOSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 2453.66
Compound (SMILES): CN(CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1
InChIKey: UHXNRFDIRBHJKN-UXVPLSDKSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 2423.63
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O)N(C)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1
InChIKey: GFJVWUFHLCCQKF-VZWABPAJSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 2479.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: CKRLQAVMDVESQD-BSWAXISWSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 2453.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: ICCISYKOQSJHLW-ZNHBDGKDSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 2465.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: RIRGOSMONYHZEA-QTRHEQMPSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 2466.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: HAGDILYNOOLQBY-ZCYNLIDDSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 2483.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: UFHVQANXZANWJK-ZNHBDGKDSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 2489.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: DASFWQITZFRVSK-FNRFAWERSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 2499.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: CJHRFINQWGMBHG-OXWHPILRSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 2515.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: XPTDNOLZRUNKFH-FLILSOCVSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2480.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: VXGVLVGAHPMDHR-RMPHBCRMSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2480.68
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: WZHJKJNKRQBUAW-RMPHBCRMSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2481.67
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: DLJYWUVQSWCPML-QTRHEQMPSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2467.64
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: NCKZLYPWLNPVMA-NQURKIFHSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2444.75
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: ASZYGTRBADDRCI-IIZUPUGOSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 2451.69
Compound (SMILES): CCC[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O)N(C)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1
InChIKey: XISFHJPCAMDAOW-FLILSOCVSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2465.71
Compound (SMILES): COc1ccc(NC(=O)CCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIKey: GAEMQLGFNJEKRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 499.54, ALogP 4.5, HBA 6, HBD 1, PSA 79.13, QED 0.38
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: YTYXCYREVDIZIF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.55, ALogP 5.24, HBA 5, HBD 0, PSA 50.03, QED 0.27
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: ZNVQMTZHVCRFNC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.65, ALogP 4.5, HBA 6, HBD 1, PSA 85.36, QED 0.64
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: ZNVQMTZHVCRFNC-HXUWFJFHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.65, ALogP 4.5, HBA 6, HBD 1, PSA 85.36, QED 0.64
Compound (SMILES): O=C(Nc1nc2c(s1)CCC2)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: MKIYWNHKYDNDGI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.62, ALogP 4.11, HBA 6, HBD 1, PSA 85.36, QED 0.67
Compound (SMILES): CN1CCc2nc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1
InChIKey: LECMPGQCFPFHIP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 489.66, ALogP 3.61, HBA 7, HBD 1, PSA 88.6, QED 0.64
Compound (SMILES): O=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1ccccc1
InChIKey: DQFUMMNDGGQEPC-SANMLTNESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.63, ALogP 4.41, HBA 5, HBD 1, PSA 68.78, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2cnc3c(c2)N(Cc2c(Cl)cccc2Cl)CCN3)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: UBZXFTVYCQWOSJ-DEOSSOPVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.53, ALogP 6.19, HBA 5, HBD 1, PSA 51.71, QED 0.4
Compound (SMILES): Oc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: DCNJOYZTXDMTQO-DHRITJCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 649.23, ALogP 5.72, HBA 8, HBD 4, PSA 107.35, QED 0.12
Compound (SMILES): Oc1c(Br)cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br
InChIKey: QCDFQKAUBBJLHU-DHRITJCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 555.23, ALogP 6.04, HBA 8, HBD 4, PSA 107.35, QED 0.16
Compound (SMILES): Cc1ccc(C)c(Nc2nc(N/N=C/c3cc(Br)cc(Br)c3O)nc(N3CCOCC3)n2)c1
InChIKey: WDWKAFSVBLJHTC-BRJLIKDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 577.28, ALogP 4.75, HBA 9, HBD 3, PSA 107.79, QED 0.29
Compound (SMILES): Cc1ccc(Nc2nc(N/N=C/c3cc(Br)cc(Br)c3O)nc(N3CCOCC3)n2)cc1Cl
InChIKey: GGNLKUAQURGZOJ-OPEKNORGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 597.7, ALogP 5.09, HBA 9, HBD 3, PSA 107.79, QED 0.27
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XZWFCJDEJUYZMZ-GNVQSUKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 479.92, ALogP 4.78, HBA 7, HBD 2, PSA 106.18, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIKey: HIIGDUXYBHQEJB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 477.57, ALogP 3.58, HBA 7, HBD 2, PSA 127.93, QED 0.39
Compound (SMILES): CCOC(=O)C(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: RVGBWMZVTMFDNE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 479.51, ALogP 2.62, HBA 7, HBD 2, PSA 126.84, QED 0.39
Compound (SMILES): O=C1CCNC(C2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIKey: CDXSSMFKKLDFOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 323.39, ALogP 2.62, HBA 4, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): OC1CCNC(C2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIKey: HKIWVNOCBNBVAO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor from guinea pig brain cortex after 150 mins by scintillation counting
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 325.41, ALogP 2.42, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): CCCCS(=O)(=O)NCCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: ZWUCKIFEMGDZQF-GIXCGDJTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 495.77, ALogP 5.49, HBA 4, HBD 3, PSA 86.63, QED 0.33
Compound (SMILES): C[C@H](CCCCNS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: CPQDZCFQOGZGHJ-YRWUNVRQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.76, ALogP 5.75, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): N#Cc1c(-c2cccc(N)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: XGNPENONKBZCME-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.47, ALogP 4.89, HBA 6, HBD 3, PSA 112.03, QED 0.41
Compound (SMILES): N#Cc1c(-c2cccc(CN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: FYLPUWQBUILPLZ-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.5, ALogP 4.77, HBA 6, HBD 3, PSA 112.03, QED 0.43
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: SCMGRNOOGGLMKP-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 469.53, ALogP 4.2, HBA 7, HBD 4, PSA 141.13, QED 0.33
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: XHNROVWJZRHLIY-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.55, ALogP 4.59, HBA 7, HBD 4, PSA 141.13, QED 0.3
Compound (SMILES): COc1ccc(OCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIKey: RLOGKLQQNMJSGS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.54, ALogP 4.94, HBA 6, HBD 0, PSA 59.26, QED 0.26
Compound (SMILES): COc1ccc(OCCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIKey: CLKABHXNZJSUCS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 500.57, ALogP 5.33, HBA 6, HBD 0, PSA 59.26, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZPAUPGVRHFKPAD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 490.96, ALogP 5.59, HBA 5, HBD 0, PSA 50.03, QED 0.25
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: ZBPRFMSQYTURQA-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 350.41, ALogP 5.12, HBA 4, HBD 1, PSA 59.67, QED 0.71
Compound (SMILES): COCOc1ccc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: WZIOUCMFGXSQFL-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.47, ALogP 5.4, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1ccc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: FTHZXWUXRVTOSK-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.43, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): COc1ccc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1OC
InChIKey: CQAABTSQKNXGGX-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.47, ALogP 5.44, HBA 5, HBD 0, PSA 57.9, QED 0.56
Compound (SMILES): O=C1CSC(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)=N1
InChIKey: YSVSJBWRQQHQBO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 436.56, ALogP 2.27, HBA 6, HBD 1, PSA 101.9, QED 0.73
Compound (SMILES): O=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1c(Cl)cccc1Cl
InChIKey: SNQUEHZOAZZJIV-QHCPKHFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 564.52, ALogP 5.71, HBA 5, HBD 1, PSA 68.78, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: LKABTZYAIGODEL-SANMLTNESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 517.62, ALogP 5.16, HBA 5, HBD 1, PSA 51.71, QED 0.49
Compound (SMILES): O=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1cc(F)ccc1F
InChIKey: JTZMBBMMIOHIOW-VWLOTQADSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 531.61, ALogP 4.69, HBA 5, HBD 1, PSA 68.78, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(Nc2ccc(CC(=O)c3ccccc3)cc2)cc1.Cl
InChIKey: ACVBBILJICBIFG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.49, ALogP 5.7, HBA 3, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CCN1CCN(c2cccc3c2[C@H]2CCCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1
InChIKey: WAKCRMRPYXATKS-FYYLOGMGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 449.6, ALogP 4.66, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1cc(F)ccc1F)N(CCNC(=O)Nc1cc(C)nc3ccccc13)CC2
InChIKey: QOASOYQYNFSWQE-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin 2 receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.65, ALogP 6.19, HBA 5, HBD 2, PSA 75.72, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1.O=S(=O)(O)O
InChIKey: LEYHUWYWUPRPEV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin 2 receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Cl
InChIKey: UIZHOFJFIOCYLH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Binding affinity to rat urotensin 2 receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.75, ALogP 5.41, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1
InChIKey: OWNRRUFOJXFKCU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 527.41, ALogP 7.18, HBA 4, HBD 2, PSA 70.67, QED 0.23
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: KMNSBYJUTHMOPK-GXDHUFHOSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.31, ALogP 3.94, HBA 2, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: SEZGALPGIRIHAV-CUBQBAPOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization at 1000 nM by FLIPR
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 536.74, ALogP 4.38, HBA 6, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): COc1cccc(Oc2cccc(N(Cc3cccc(OCC(O)C(F)(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: ZMZIGPRBVSUHQT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.48, ALogP 5.72, HBA 6, HBD 2, PSA 71.39, QED 0.3
Compound (SMILES): Cc1c(N)c(=O)n(-c2ccccc2)n1C
InChIKey: RLFWWDJHLFCNIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of purified ovine COX1 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in absence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 203.25, ALogP 1.07, HBA 4, HBD 1, PSA 52.95, QED 0.75
Compound (SMILES): COc1ccc(C2(O)CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: XZPJYOWZGPSDDJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Binding affinity to GAT3
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 414.55, ALogP 5.18, HBA 4, HBD 1, PSA 37.63, QED 0.47