lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: ZREMBHSOVXQLTH-RYSOJGPVSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 994.85, ALogP 1.85, HBA 19, HBD 10, PSA 379.42, QED 0.03
Compound (SMILES): CCC(CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: WXAUCSCNAJXICP-UGCBVZATSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1008.87
Compound (SMILES): CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(C)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: YVVFQPHWORRHTD-OAUDZWTDSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1008.87
Compound (SMILES): CC(CC(=O)CCCc1c[nH]c2ccccc12)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: GUVUNMDINNFRIC-RYSOJGPVSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 994.85, ALogP 1.99, HBA 19, HBD 10, PSA 379.42, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS/C=C\C(=O)CCCc1c[nH]c2ccccc12
InChIKey: FQVHBPCJHCPLRT-GCUPYFOFSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 978.8, ALogP 1.73, HBA 19, HBD 10, PSA 379.42, QED 0.03
Compound (SMILES): CC(C)(CC(=O)CCCc1c[nH]c2ccccc12)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: ZEIJXZHMWLHBGE-DJEJIMQCSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1008.87
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)CCCc1c[nH]c2ccccc12
InChIKey: WZBOPLHVDPQQSX-OGLMRXNDSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 980.82, ALogP 1.6, HBA 19, HBD 10, PSA 379.42, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSCCC(O)CCCc1c[nH]c2ccccc12
InChIKey: DWNMTYQHKXHUDS-XBVTUOKMSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 982.84, ALogP 1.39, HBA 19, HBD 11, PSA 382.58, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC1CCCC1C(=O)CCCc1c[nH]c2ccccc12
InChIKey: DBHHDSGBFIODKK-ORTNWMHMSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1020.89
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccccc12
InChIKey: ZRDQFWRSRPZOSQ-IIZVUBDFSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 967.78, ALogP -0.02, HBA 19, HBD 11, PSA 391.45, QED 0.03
Compound (SMILES): CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: FDMGWGASOWLEIB-SYDQCGGDSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki < 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 981.81, ALogP 0.37, HBA 19, HBD 11, PSA 391.45, QED 0.03
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O)O2)c(=O)n1
InChIKey: WINZRPZYASMZGV-IDMWBNCISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against 3'-processing step in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 620.41, ALogP -1.2, HBA 17, HBD 6, PSA 291.74, QED 0.14
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)CO1
InChIKey: UHLIJRPIQFPDBT-XTCYHELBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 713.87, ALogP 0.74, HBA 11, HBD 5, PSA 184.63, QED 0.22
Compound (SMILES): N[C@@H](c1cccc(S(N)(=O)=O)c1)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: QCYCAMFQCNIFIN-LAJGZZDBSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 665.8, ALogP 0.83, HBA 9, HBD 8, PSA 222.39, QED 0.09
Compound (SMILES): N[C@H](c1cccc(S(N)(=O)=O)c1)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: QCYCAMFQCNIFIN-YVHASNINSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 665.8, ALogP 0.83, HBA 9, HBD 8, PSA 222.39, QED 0.09
Compound (SMILES): N[C@@H](c1cccc(S(N)(=O)=O)c1)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: QCYCAMFQCNIFIN-LJWNLINESA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 665.8, ALogP 0.83, HBA 9, HBD 8, PSA 222.39, QED 0.09
Compound (SMILES): N[C@H](c1cccc(S(N)(=O)=O)c1)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: QCYCAMFQCNIFIN-BPXGVECKSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 665.8, ALogP 0.83, HBA 9, HBD 8, PSA 222.39, QED 0.09
Compound (SMILES): Nc1ccn([C@@H]2CO[C@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O)[C@H]2O)c(=O)n1
InChIKey: LPGFNCONVZCCCG-PMTXTEDRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against strand transfer in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 620.41, ALogP -1.55, HBA 17, HBD 6, PSA 291.74, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COP(=O)(O)O[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O)[C@H]1O
InChIKey: PMRUSLCJFLHBKX-HHMBNNFFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against strand transfer in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 644.44, ALogP -0.97, HBA 18, HBD 6, PSA 300.45, QED 0.11
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O)[C@@H]2O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: WVAQUPKNOLTBEG-BPNJHXJVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1323.3
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: NKJSZCVZUFLNNG-GASMSZCMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1485.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: RTFUEKRNLLVDTB-PXMPVZJQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1425.41
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c([123I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DJTDUQMRMTXFRC-HLYPVPRRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 1647.58
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c([123I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: RXSDHHRIGJKEOJ-OSCLSUJLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 1499.42
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DJTDUQMRMTXFRC-KDGQRRASSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1647.58
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: RXSDHHRIGJKEOJ-GZJBUCRJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1499.42
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: MGULBRZEATXHGH-SJUZTQBYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1661.56
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: RTFUEKRNLLVDTB-DCHBFREDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1425.41
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)c([125I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: HAEDWNRNLYOMDG-JCCHYVADSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1161.16
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c([123I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: WVAQUPKNOLTBEG-WQBVKHPJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1323.3
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c([123I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: NKJSZCVZUFLNNG-SJGVNEQKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1485.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c([123I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: MGULBRZEATXHGH-QDRVTPIKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1661.56
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c([123I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: CWSQNDPKRNEXNE-NRCFFMAJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1411.43
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c([123I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: CWSQNDPKRNEXNE-NFDYHLBKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1411.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COCP(=O)(O)O)O1
InChIKey: GIIWFVBWXMGZIX-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 425.23, ALogP -0.67, HBA 10, HBD 5, PSA 212.37, QED 0.35
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O1
InChIKey: BOKCRJWEZVNVFV-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 567.17, ALogP 1.02, HBA 15, HBD 5, PSA 260.21, QED 0.32
Compound (SMILES): CCSc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: DZGOMQYNNHDHEU-DJLDLDEBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 485.35, ALogP 0.85, HBA 11, HBD 5, PSA 198.38, QED 0.19
Compound (SMILES): CCSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: WYMMGKNLNDNKTC-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.33, ALogP 0.4, HBA 11, HBD 5, PSA 212.37, QED 0.2
Compound (SMILES): O=C1CCN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1
InChIKey: WQQZADPPRABIFU-SHYZEUOFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Competitive inhibition of Lactobacillus casei thymidylate synthetase using 2'-deoxy[5-3H]uridine-5'-phosphate as substrate assessed as release of water after 15 mins by double reciprocal plot analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 310.2, ALogP -1.49, HBA 6, HBD 4, PSA 145.63, QED 0.46
Compound (SMILES): CCCCCCCC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: LMKXUGXJFNHYIM-VLKHTXRVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 815.03, ALogP 5.71, HBA 7, HBD 3, PSA 149.92, QED 0.11
Compound (SMILES): CC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: NAPRVHFRCLJTHE-JWZGVHCRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 730.87, ALogP 3.37, HBA 7, HBD 3, PSA 149.92, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCP(=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: OKOCBFVXAMEWDX-OJMZUFRBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1300.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CP(=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: KYKHPPRCCREVDR-IUFCUILOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1342.56
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: CSVWVGRJWUUHQN-LRAUYJCASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 716.84, ALogP 2.75, HBA 7, HBD 3, PSA 149.92, QED 0.18
Compound (SMILES): CC(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OMCUMKUZXWFIDW-DQEYMECFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 487.6, ALogP 3.33, HBA 3, HBD 5, PSA 132.87, QED 0.22
Compound (SMILES): CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KYDXAOFKIPDVIS-GOTSBHOMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 448.57, ALogP 2.84, HBA 3, HBD 4, PSA 117.08, QED 0.36
Compound (SMILES): COC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: ALNKYQMLZWZRGR-LRAUYJCASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 746.87, ALogP 3.33, HBA 8, HBD 3, PSA 159.15, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: XWMARNCIPYMLRK-OPGMZWKHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 822.96, ALogP 4.9, HBA 8, HBD 3, PSA 159.15, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: WTELPNFACFRVBF-NLRIABGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 788.95, ALogP 4.5, HBA 8, HBD 3, PSA 159.15, QED 0.19
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: HLIHPODCOYBKPV-XZDKCQRISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 788.9, ALogP 3.22, HBA 8, HBD 4, PSA 187.22, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: UVQRCXCXWPXVHU-LLWOIICTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 688.83, ALogP 3.24, HBA 5, HBD 4, PSA 143.71, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: OZQNRPOHMYPZKM-LRAUYJCASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 702.86, ALogP 3.25, HBA 6, HBD 3, PSA 132.85, QED 0.21
Compound (SMILES): S=c1[nH]ncn1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: AHIORVJMAGWPGK-FPCALVHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 503.62, ALogP 5.23, HBA 7, HBD 1, PSA 70.53, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC.Cl
InChIKey: OLSFCSBDZMHRRL-YDRYUZONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 of guinea pig brain membranes using 0.5 nM of [3H]naloxone as radioligand
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1059.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC.Cl
InChIKey: OUEKQFUDLSEPQB-RWFRNZLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 of guinea pig brain membranes using 0.5 nM of [3H]naloxone as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1099.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: DHDYEVOIJGHSDG-FIFGMSTASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against hog renin.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 945.22, ALogP 3.7, HBA 11, HBD 8, PSA 248.87, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: RLKZLIKTOOPOHJ-YKGCGBLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against hog renin.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 945.22, ALogP 3.65, HBA 11, HBD 7, PSA 240.08, QED 0.07
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: XXBHXAMUPKFGNW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha 1 G
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): O=C1C=CC(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=C1
InChIKey: DNVOIKAHGQQSAD-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against thymidylate synthase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.26, ALogP -1.61, HBA 9, HBD 4, PSA 185.22, QED 0.32
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: UJSASKKNKUYYGG-HVIRUEHBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P24547
Assay: Compound was tested for inhibitory activity against Inosine-5'-monophosphate dehydrogenase, the type of inhibition in not competitive
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 667.49, ALogP -1.85, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](CCP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: PRZRTBJHXQPJGW-HVIRUEHBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P24547
Assay: Compound was tested for inhibitory activity against Inosine-5'-monophosphate dehydrogenase, the type of inhibition in not competitive
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 667.49, ALogP -1.85, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)c(N)c2)Cc2ccccc2C1)C(N)=O
InChIKey: NMBMLNUOAJRNQE-IRXDYDNUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of binding to Grb2 SH2 domain
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.49, ALogP -1.89, HBA 8, HBD 8, PSA 263.18, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NC(=O)c1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LVFUPYMOELYTCB-BFCGHAHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1073.22
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODBRQXYFLKOEDZ-NEHHEIMUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1058.2
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O)C1Cc2ccccc2C1
InChIKey: PWPVANGLZUNDSV-WMSKUISGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Ability to bind to human cloned B1 receptor in competition binding experiments with [3H][des-Arg10,Leu9]-Kallidin.
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 1192.41
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc3ccccc3N(CC(=O)O)C1=O)CN2CCc1ccccc1
InChIKey: MVZISPWJJNYPSR-RTNMLALUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned B2 receptor was determined using [3H]BK as radioligand
Measurement: Ki = 11865 nM (pChEMBL 4.929999828338623)
Descriptors: MW 923.11, ALogP -2.13, HBA 13, HBD 9, PSA 325.44, QED 0.03
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: CTAAIJRNOWQTDS-CRQLKRNVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Ability to bind to human cloned B1 receptor in competition binding experiments with [3H][des-Arg10,Leu9]-Kallidin.
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 1298.5
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)OP(=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: VWCUANLUSQBJLX-NBMBROAQSA-N
Target: Penicillopepsin-1 (SINGLE PROTEIN), Penicillium janthinellum
UniProt: P00798
Assay: Binding affinity against penicillopepsin at pH 4.5
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 605.63, ALogP 3.28, HBA 8, HBD 4, PSA 169.36, QED 0.18
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: REDPJRNIRCVACW-UGMRNKNYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P15104
Assay: Compound was tested for binding affinity against Glutamine synthetase
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 682.91, ALogP 4.19, HBA 7, HBD 6, PSA 174.54, QED 0.15
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: PQWNFSMMAWCRFG-FIENGEFMSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was tested for inhibition of pepsin.
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 980.26, ALogP 4.01, HBA 11, HBD 8, PSA 259.46, QED 0.06
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: QVBSKGAQZDHDSF-OILCNZFRSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was tested for inhibition of pepsin.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 791, ALogP 2.26, HBA 10, HBD 7, PSA 230.36, QED 0.09
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: MASZJCILKRUUAU-QRAFPFBOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was tested for inhibition of pepsin.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 938.18, ALogP 2.99, HBA 11, HBD 8, PSA 259.46, QED 0.07
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: XGOFEAGVTCKQCQ-IPYYSTGTSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was tested for inhibition of pepsin.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 833.08, ALogP 3.28, HBA 10, HBD 7, PSA 230.36, QED 0.08
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ZUGYUBYRAGBOBC-HWWXLZSCSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was tested for inhibition of pepsin.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 704.91, ALogP 2.08, HBA 8, HBD 7, PSA 204.06, QED 0.11
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: YPBVHULVAIIHPQ-FCNITFPOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was tested for inhibition of pepsin.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1014.27
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)O
InChIKey: CZQAQTDSJWOXHS-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 1.71, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): CC(=O)NCCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)O
InChIKey: CZQAQTDSJWOXHS-NXCFDTQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 538.65, ALogP 1.71, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CNC1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: NAUGLCGXQTUMNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NMJSZUFFJMVVTC-BBRMVZONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 491.62, ALogP 2.23, HBA 7, HBD 4, PSA 133.05, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1n[nH]c(=S)s1
InChIKey: LBXQNROQWCXYOR-JSGCOSHPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CPXWXSPXARFAMY-UGSOOPFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.67, ALogP 2.19, HBA 8, HBD 5, PSA 162.15, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: KXEOBTKKJDNBQP-YWZLYKJASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 541.68, ALogP 3.39, HBA 7, HBD 4, PSA 133.05, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1n[nH]c(=S)s1
InChIKey: YPHZPHWJIIIDPD-WPRPVWTQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 581.57, ALogP 2.93, HBA 7, HBD 4, PSA 133.05, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: BUTLOPCSKDMNBW-LRDDRELGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 509.61, ALogP 2.37, HBA 7, HBD 4, PSA 133.05, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: FBWGSUGKKLTDRD-BBRMVZONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 534.65, ALogP 1.94, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: WCYLLYUFSJWVEO-LJWGEHNSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Functional antagonism against BK-induced contractions in the classical guinea pig ileum B2 binding assay
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1081.38
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NUHCNKSHBIFLOX-HOCLYGCPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.67, ALogP 2.25, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)c(C)c1
InChIKey: OLEDPIQVUZOZBZ-WMZOPIPTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 533.7, ALogP 3.16, HBA 7, HBD 4, PSA 133.05, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: GHEPWMPGSKBGIP-KXBFYZLASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 541.68, ALogP 3.39, HBA 7, HBD 4, PSA 133.05, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1n[nH]c(=S)s1
InChIKey: HBSLPEMCEWWBRI-NHYWBVRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 560.51, ALogP 3.54, HBA 7, HBD 4, PSA 133.05, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: OMBKWZNZMXWHMG-LRDDRELGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 559.62, ALogP 3.25, HBA 7, HBD 4, PSA 133.05, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CLSZSRWILIUAGI-GUYCJALGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 521.65, ALogP 2.24, HBA 8, HBD 4, PSA 142.28, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: KXLQATQMHVLQBR-YOEHRIQHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 548.67, ALogP 2.25, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: QULPHXDROMVDLR-LRDDRELGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 569.09, ALogP 2.6, HBA 8, HBD 5, PSA 162.15, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: IKFXTEOZLBAELL-LRDDRELGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 552.64, ALogP 2.08, HBA 8, HBD 5, PSA 162.15, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: QJVFJOYLFWWFDX-JXFKEZNVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 584.75, ALogP 3.45, HBA 8, HBD 4, PSA 136.29, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: CRCHRLLZPJQYMX-LRDDRELGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: YBPBIDCTKSJPFD-AAEUAGOBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 497.65, ALogP 2.3, HBA 8, HBD 4, PSA 133.05, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)Nc1n[nH]c(=S)s1
InChIKey: RRKJXTGNGHGKTN-QYTXMFFNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 565.74, ALogP 2.57, HBA 8, HBD 4, PSA 150.12, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: PNEADTFJKOWMPK-YOEHRIQHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 542.67, ALogP 2.78, HBA 8, HBD 4, PSA 145.94, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: WXEFGNPPQHTRDV-LRDDRELGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: DNTCJTLVTZKQNR-YOEHRIQHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 505.65, ALogP 2.54, HBA 7, HBD 4, PSA 133.05, QED 0.33