lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NVKDERLCVDLDST-ZDCRTTOTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 679.84, ALogP 2.8, HBA 6, HBD 5, PSA 159.49, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)CC[C@@H]1C(C)(C)C
InChIKey: RSJSSGMHBRBBPN-KJHJJVNRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for opioid receptor type, human Opioid receptor kappa 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1006.69
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: XPWASUHKKNPCDI-HOTGVXAUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 334.42, ALogP 2.42, HBA 4, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OALXEKVAMXBUSX-NGAYJJOGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1090.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FFNYZTPBVGQCJA-GTNSWQLSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 485.52, ALogP -2.09, HBA 7, HBD 6, PSA 213.86, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DESSEGDLRYOPTJ-LWXVJZBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H][p-Cl-Phe]-DPDPE as radioligand
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 909.01, ALogP -1.62, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GLZFVTVMXOQFMT-ATTIMZMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H][p-Cl-Phe]-DPDPE as radioligand
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1009.13
Compound (SMILES): CNc1ccc(C(C(C)C)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: OCRLCDWARWMSOX-YHCHFURVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1356.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WNXUROSSCSHIHM-ZNDBXVQGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1106.34
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: LEAXFLBWBNRFEJ-OQPBUACISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 416.41, ALogP -2.87, HBA 7, HBD 6, PSA 204.99, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: AYSGQIAHAWESQC-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.39, ALogP -3.26, HBA 7, HBD 6, PSA 204.99, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: YDHRNGYLGUZGKL-NRFANRHFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 569.6, ALogP -0.74, HBA 7, HBD 6, PSA 213.86, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: YHTKCPMSNMQTIG-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.47, ALogP -1.2, HBA 6, HBD 5, PSA 184.76, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: FHOZBYUNMRNVLS-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.48, ALogP -1.01, HBA 6, HBD 5, PSA 184.76, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: DQYUKJWLDWVZHA-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.47, ALogP -1.06, HBA 6, HBD 5, PSA 184.76, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: PEXYVORXTPKCDQ-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 553.98, ALogP -1.24, HBA 7, HBD 6, PSA 213.86, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: CKAHAJPSUBHIGD-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.53, ALogP -1.75, HBA 7, HBD 6, PSA 213.86, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIKey: PZVAJSJPFWXCKT-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 564.53, ALogP -1.98, HBA 9, HBD 6, PSA 257, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@@H](C(=O)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-WCYOPANNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1122.34
Compound (SMILES): CSCC[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: DXONCZREXSXETL-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 503.56, ALogP -2.38, HBA 8, HBD 6, PSA 213.86, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: GIZDXEMFHSLFAJ-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 528.55, ALogP -3.87, HBA 8, HBD 9, PSA 275.76, QED 0.06
Compound (SMILES): CC(C)(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: JJZXCKNADSFVHS-MRXNPFEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 485.52, ALogP -2.09, HBA 7, HBD 6, PSA 213.86, QED 0.22
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: CLNVIPMZNHQUBI-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.33, ALogP -1.35, HBA 5, HBD 4, PSA 155.66, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)O)cc1
InChIKey: PDKJQGAUBCHXKG-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.48, ALogP -2.63, HBA 7, HBD 5, PSA 205.07, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: UDSXLACJKUCCHB-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.49, ALogP -2.48, HBA 7, HBD 6, PSA 213.86, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XBOROKFRDNQVOY-ATTIMZMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H][p-Cl-Phe]-DPDPE as radioligand
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1009.13
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GCVFQGNOWGFECF-UWPALRQLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H][p-Cl-Phe]-DPDPE as radioligand
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1088.91
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(=O)NNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
InChIKey: LBULAXFRDMUFHP-SAUILYIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H][p-Cl-Phe]-DPDPE as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 937.07, ALogP -0.5, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)c1ccccc1
InChIKey: LBULAXFRDMUFHP-DYFNZJEASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H][p-Cl-Phe]-DPDPE as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 937.07, ALogP -0.5, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WNXUROSSCSHIHM-QSYCSJNNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1106.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: UASNDIWBZJREDW-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 485.52, ALogP -2.09, HBA 7, HBD 6, PSA 213.86, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FDSLQEJWWLSOPO-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.52, ALogP -1.94, HBA 7, HBD 6, PSA 213.86, QED 0.18
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1
InChIKey: YWNQESRTUFHQOF-SFHVURJKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 549.56, ALogP -1.88, HBA 8, HBD 6, PSA 223.09, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: MBRVIXNKCDFXEN-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.54, ALogP -1.89, HBA 7, HBD 6, PSA 213.86, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: KVNCCKZYIQXFGL-BONVTDFDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.47, ALogP -1.2, HBA 6, HBD 5, PSA 184.76, QED 0.31
Compound (SMILES): CSCC[C@@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FEFBBCLPXVYAPE-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.51, ALogP -1.5, HBA 7, HBD 5, PSA 184.76, QED 0.27
Compound (SMILES): CC(C)(C)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: NIHHRAHNHMRUJO-CQSZACIVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.47, ALogP -1.2, HBA 6, HBD 5, PSA 184.76, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ZDXKZIJDPSJMLR-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.44, ALogP -1.59, HBA 6, HBD 5, PSA 184.76, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: TUJWMXQEISUVJO-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.5, ALogP -2.99, HBA 7, HBD 8, PSA 246.66, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)O)cc1
InChIKey: GJFLDWMQUYYZHH-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.42, ALogP -1.74, HBA 6, HBD 4, PSA 175.97, QED 0.41
Compound (SMILES): Nc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1
InChIKey: OKXPPAQBIGLBLF-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 477.5, ALogP -1.43, HBA 7, HBD 6, PSA 210.78, QED 0.22
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-NABSFZLASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1120.36
Compound (SMILES): C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: JQNGVMLNCIKRNG-QMMMGPOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.39, ALogP -2.23, HBA 6, HBD 5, PSA 184.76, QED 0.33
Compound (SMILES): Nc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1
InChIKey: VTJOZQNEBCZEMS-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 534.55, ALogP -2.31, HBA 8, HBD 7, PSA 239.88, QED 0.14
Compound (SMILES): C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: RGAQFXQRGYEXKA-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 443.44, ALogP -3.11, HBA 7, HBD 6, PSA 213.86, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: RLBAQJYWRWPYRE-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.44, ALogP -4.14, HBA 8, HBD 7, PSA 234.09, QED 0.17
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: TUAFFKJHCMDVLW-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 500.49, ALogP -3.87, HBA 8, HBD 7, PSA 256.95, QED 0.14
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-OUXYOPTFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1120.36
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: GEIKPXQNWOWHFG-PSLIRLAXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 473.46, ALogP -3.75, HBA 8, HBD 7, PSA 234.09, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PQMDXUZJGHYQCV-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.47, ALogP -3.27, HBA 8, HBD 7, PSA 251.16, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: YYESFFIUUJFYIX-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.47, ALogP -0.87, HBA 6, HBD 5, PSA 184.76, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIKey: QVIXUSPDCAVMQV-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.48, ALogP -1.1, HBA 8, HBD 5, PSA 227.9, QED 0.18
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1
InChIKey: UYHRAFOSAFTLGY-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.51, ALogP -1, HBA 7, HBD 5, PSA 193.99, QED 0.26
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: YILAPALGTPXACY-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.44, ALogP -2.99, HBA 7, HBD 6, PSA 227.85, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: RCVGJGQUNGDRRJ-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.45, ALogP -3.66, HBA 8, HBD 7, PSA 251.16, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: HTDSXHKTRHYFMS-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.93, ALogP -0.35, HBA 6, HBD 5, PSA 184.76, QED 0.3
Compound (SMILES): NC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: XKYOFRRMTGCELA-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.41, ALogP -3.38, HBA 7, HBD 6, PSA 227.85, QED 0.22
Compound (SMILES): NC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: OICJOVTUOUIYLX-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.46, ALogP -4.26, HBA 8, HBD 7, PSA 256.95, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DARUJPOMBKSIIU-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.42, ALogP -2.39, HBA 7, HBD 6, PSA 222.06, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: JZOYXPSJRIVURS-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.4, ALogP -2.78, HBA 7, HBD 6, PSA 222.06, QED 0.23
Compound (SMILES): CCOC(=O)[C@H]1[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ZDAVRRBEGAWJCW-KCWRJSFESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition constant for the non time dependent inhibition of calpain 1
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 609.72, ALogP 3.54, HBA 8, HBD 2, PSA 140.11, QED 0.2
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ZDAVRRBEGAWJCW-WJQYYCJMSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition constant for the non time dependent inhibition of cathepsin H
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 609.72, ALogP 3.54, HBA 8, HBD 2, PSA 140.11, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)C(N)=O
InChIKey: BOEJIYJVJIEUMU-YHRXRORMSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1375.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QVMIIQSWXSFKSZ-DGTNFBTQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1210.4
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: SZFTXLCIIZILGB-WHFBIAKZSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 174.2, ALogP -0.69, HBA 3, HBD 3, PSA 92.42, QED 0.53
Compound (SMILES): C[C@H](N)C(=O)N1CCCC[C@H]1C(=O)O
InChIKey: AAIZXOGYZSKRPV-BQBZGAKWSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 200.24, ALogP -0.2, HBA 3, HBD 2, PSA 83.63, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@]1(C(N)=O)CCc2ccccc2C1
InChIKey: FKKJYDBNNXYKOI-JPWDMULGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 672.79, ALogP -0.75, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIKey: FFJSQFANSHIKSJ-GUYCJALGSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 1.74, HBA 3, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O
InChIKey: QSPZOBJUSPJZKO-KQLYMOGASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 570.66, ALogP -2.29, HBA 7, HBD 8, PSA 252.57, QED 0.06
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)[C@@H](C)c2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OONQMYZFBYFYPK-UQLUHGBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1118.35
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](N)C(=O)N[C@H]1CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OONQMYZFBYFYPK-VDXUCTFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1118.35
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
InChIKey: GURAXNRAUXZTKW-IMQUYOPSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2189.48
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: UOPVVPIDTKEFHS-XSWJXKHESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was evaluated In vitro for inhibition of human neutrophil elastase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.55, ALogP -0.75, HBA 8, HBD 3, PSA 160.21, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NCC(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIKey: LPNCXEMLAWVDBF-JKQORVJESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was evaluated In vitro for inhibition of human neutrophil elastase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.57, ALogP 1.07, HBA 7, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KWGMXBJZDBBUHD-QJUOVVKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity of the electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 677.85, ALogP -0.3, HBA 11, HBD 9, PSA 223.34, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: CYNUMKMAGUXQME-MMJJMRCTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 920.01, ALogP -0.96, HBA 12, HBD 12, PSA 356.72, QED 0.03
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: UHLNKFCHDUTNGF-VJPJEMQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1101.33
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: AVPMSVQFXPDZBE-VJPJEMQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1075.33
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YDZIMDQABKXRJJ-ZQRMPTRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane
Measurement: IC50 = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 660.82, ALogP 0.69, HBA 10, HBD 8, PSA 225.97, QED 0.15
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(=O)O
InChIKey: JHJMLGUEGUJIFL-VJPJEMQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1077.3
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XTRFRBWZBJQZAH-ZQRMPTRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane
Measurement: IC50 = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 686.82, ALogP 2.05, HBA 10, HBD 7, PSA 248.71, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](N)CCC(=O)O)cc1
InChIKey: SEXXIOSYTLBBPF-NSHDSACASA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.36, ALogP -1.1, HBA 5, HBD 6, PSA 171.39, QED 0.25
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: PNCQNBJJCIFSQE-SNSGHMKVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 820.96, ALogP 0.47, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: MWOCTFMMKHRPCY-JVVMDBNWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 839.79, ALogP 0.62, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: DIBZJUBMWDEKHO-KMSCUOMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 820.96, ALogP 0.47, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: HJERLDHULRYYBI-KBSIUYBGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin type B receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 674.8, ALogP 2.38, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: BDKLOKRNGDIZTO-JCLAXVLHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin type B receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 660.77, ALogP 1.99, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: BDKLOKRNGDIZTO-UGDHZGHBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin type B receptor
Measurement: Ki = 4372 nM (pChEMBL 5.360000133514404)
Descriptors: MW 660.77, ALogP 1.99, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: MJIIJPLWPTZNRP-MJQNYGCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin type B receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 675.74, ALogP -0.07, HBA 7, HBD 8, PSA 241.68, QED 0.13
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: IGRWACKWFPEOGV-ZIZQKJAQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin type B receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 646.75, ALogP 1.6, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): CCC[C@H](NCC(=O)N1C2CCCCC2C[C@H]1C(=O)O)C(=O)O
InChIKey: JTWNCDACYCOZMD-MVKMKZAISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro activity against angiotensin I converting enzyme especially against Hip-His-Leu residues
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 326.39, ALogP 1.07, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: SPHRAISRZKPIFQ-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro activity against angiotensin I converting enzyme especially against Hip-His-Leu residues
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.37, ALogP 0.74, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)c1ccccc1
InChIKey: FRSBTKXVCXKMAQ-RYUDHWBXSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 263.34, ALogP 0.57, HBA 3, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C
InChIKey: UEZMSVSQEOROLR-HOTGVXAUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.45, ALogP 1.61, HBA 3, HBD 3, PSA 84.22, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC
InChIKey: CKHZFBGXQXQERD-IUCAKERBSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.32, ALogP 0, HBA 3, HBD 3, PSA 84.22, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CCCC)C(=O)NC
InChIKey: HDZRQFPHMAOEHQ-QWRGUYRKSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.38, ALogP 0.92, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: WSSSIQJLLQJNNM-TUFLPTIASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of binding to Src SH2 domain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 673.61, ALogP -1.08, HBA 9, HBD 9, PSA 300.85, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AHYVYZHXKWRAHL-MIIQGXDZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for its dissociation constant (Kd) to guinea pig myometrial Oxytocin receptor
Measurement: Kd = 57450 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1044.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC
InChIKey: QHAKKGZIKXJCAK-UWVGGRQHSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 243.35, ALogP 0.39, HBA 3, HBD 3, PSA 84.22, QED 0.6
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C
InChIKey: CSHLMFAWYYTXBH-STQMWFEESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.37, ALogP 0.15, HBA 4, HBD 4, PSA 104.45, QED 0.6
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C)C(C)C
InChIKey: FHTZBFQXLLXMBY-PLMFXFJRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant of compound was determined from affinity of compound towards Growth factor receptor bound protein 2 measured by fluorescence
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 956, ALogP -0.96, HBA 11, HBD 9, PSA 339.06, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BNMRSWQOHIQTFL-JSGCOSHPSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 321.38, ALogP -0.1, HBA 4, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): CCCCNC(=O)[C@H](CCCC)NC(=O)[C@@H](N)C(C)C
InChIKey: CPBYJJJWBFTZJW-STQMWFEESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.43, ALogP 1.56, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C
InChIKey: BGTAIUMSBSLZTL-STQMWFEESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 277.37, ALogP 0.44, HBA 3, HBD 3, PSA 84.22, QED 0.71
Compound (SMILES): CCCCNC(=O)[C@H](CCC)NC(=O)[C@@H](N)C(C)C
InChIKey: FRQOIIBQPLAETQ-RYUDHWBXSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 271.4, ALogP 1.17, HBA 3, HBD 3, PSA 84.22, QED 0.55
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)O
InChIKey: RJVZMGQMJOQIAX-CABCVRRESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.48, ALogP 0.48, HBA 5, HBD 5, PSA 137.31, QED 0.4
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: WOKXEQLPBLLWHC-MJBXVCDLSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.48, ALogP -0.46, HBA 7, HBD 6, PSA 179.05, QED 0.26
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)CCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WTKDWDKXOKQFSN-VABKMULXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CNC2=O)ccc1O
InChIKey: WQCVKFYFRFRIGI-HJOGWXRNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.69, ALogP 1.19, HBA 6, HBD 6, PSA 162.65, QED 0.32