lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YBQANDPNGKWIHC-BDKNCXSKSA-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 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 1197.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: XDXYGTQXYODXAB-DUWIXNAOSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1182.34
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(NC(N)=O)c2)c1
InChIKey: QUJOYPHCUFJRJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 381.44, ALogP 1.94, HBA 7, HBD 4, PSA 144.35, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: WHSVABAIBQNZRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 380.45, ALogP 2.41, HBA 7, HBD 3, PSA 118.33, QED 0.74
Compound (SMILES): OC1CCCCC1N1C=NC(c2ccccc2)C1
InChIKey: UOSZMHCGVBXKIX-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.34, ALogP 2.38, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CN(CC(=O)NC(CC1CCNCC1)C(=O)c1nccs1)C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: BYKNECSROBDKTG-GFOWMXPYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 521.68, ALogP 1.67, HBA 8, HBD 4, PSA 140.73, QED 0.29
Compound (SMILES): N=C(c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1
InChIKey: CWEIGYKXFPMECB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.9, ALogP 4.28, HBA 6, HBD 2, PSA 99.79, QED 0.35
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
InChIKey: SORXSNFJTDQXLI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.87, ALogP 3.75, HBA 6, HBD 2, PSA 99.79, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: LEAOZTDSSXNQRM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.91, ALogP 6.44, HBA 4, HBD 1, PSA 59.81, QED 0.34
Compound (SMILES): O=C(O)CNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: NGHPWWBIKILVLH-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 592.52, ALogP 0, HBA 12, HBD 9, PSA 238.04, QED 0.12
Compound (SMILES): O=C(O)c1ccc(NN2C(=O)c3c(c4c5cccc(O)c5n(C5OC(CO)C(O)C(O)C5O)c4c4[nH]c5c(O)cccc5c34)C2=O)cc1
InChIKey: RWLBBEHUWVDEBP-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 654.59, ALogP 2.13, HBA 12, HBD 9, PSA 238.04, QED 0.12
Compound (SMILES): O=C(OCCCc1c[nH]cn1)c1ccccc1I
InChIKey: AVYKVIPNQOLGOF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 356.16, ALogP 2.8, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3cc[nH]c23)cc1
InChIKey: VLJCLDGADKQFIC-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Binding affinity against tubulin from goat brain relative to colchicine
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.36, ALogP 2.98, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): O=CNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: WHTCLLAVOBBKHK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 562.49, ALogP 0.07, HBA 11, HBD 8, PSA 217.81, QED 0.11
Compound (SMILES): Cc1ccc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: MWUMVFFPYUFMKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 485.55, ALogP 6.08, HBA 6, HBD 1, PSA 88.08, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: PMGVYOWQUQXHSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.55, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NSGNORFRBNDHMP-PJYWNUNCSA-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1182.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KPYXPMUVAKGBQL-ODKHQTFASA-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 = 4275 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1191.31
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NKSWFUKRMNESOJ-DYUFUIGFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50  100 nM (pChEMBL 7)
Descriptors: MW 620.75, ALogP 3.19, HBA 7, HBD 4, PSA 151.93, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: SZJRFGYYRZITCZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.47, ALogP 5.15, HBA 5, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): CN(C)CC(=O)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: IYEREWJPXNDZTQ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 619.59, ALogP 0, HBA 12, HBD 8, PSA 221.05, QED 0.12
Compound (SMILES): O=C(CO)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: RCWJXKICXPJLAU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 592.52, ALogP -0.57, HBA 12, HBD 9, PSA 238.04, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YVNKPHLJKPWZRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.88, ALogP 5.5, HBA 5, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NCC1CCCN(CC2CCCCC2)C1
InChIKey: DSBULHATUKJWAF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.64, ALogP 4.8, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: IC50 = 2377000 nM (pChEMBL 2.619999885559082)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: BFORJFFPGBVZEW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.91, ALogP 4.94, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: HLHYXHNCGGCDMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.02, ALogP 6.31, HBA 5, HBD 1, PSA 81.06, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MHKOQJZTWPJGGJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.91, ALogP 5.87, HBA 5, HBD 1, PSA 64.74, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: QNZWMYOSWTXTBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.92, ALogP 5.73, HBA 5, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): O=C(Cc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: AVMKSITYPIVSLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.19, ALogP 2.73, HBA 3, HBD 1, PSA 54.98, QED 0.48
Compound (SMILES): COC(COCCCCCCCCCCCCCCCCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIKey: VMKWZGNEDPCNDQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: PAF agonism was measured as the IC50 for aggregation of washed rabbit platelets after incubation for 30 min at 37 C.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 571.78, ALogP 6.93, HBA 6, HBD 0, PSA 77.05, QED 0.06
Compound (SMILES): CCCCCCCCC(CCCCCCCC)CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: HKTPNXOWKDMOKV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: PAF agonism was measured as the IC50 for aggregation of washed rabbit platelets after incubation for 30 min at 37 C.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 593.87, ALogP 8.29, HBA 6, HBD 0, PSA 77.05, QED 0.05
Compound (SMILES): CCC(=O)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: KJJSWCWDZTUVGL-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 590.55, ALogP 0.85, HBA 11, HBD 8, PSA 217.81, QED 0.14
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NCC(O)CO
InChIKey: CGXUCXBMOLKQLI-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): CCOC(=O)/C=C/[C@H](CN1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: OXJIUAIPRUPWOS-KHBQZPANSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 621.74, ALogP 2.68, HBA 7, HBD 4, PSA 155.17, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-DUGQUBRMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-ZSYXOIPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UOEJSOXEHKCNAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): O=C(NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O)c1ccccn1
InChIKey: MXIBQMZPEMEWMG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 639.58, ALogP 1.15, HBA 12, HBD 8, PSA 230.7, QED 0.13
Compound (SMILES): O=C(NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O)c1ccccc1
InChIKey: RSQRSARUKHGSAH-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 638.59, ALogP 1.75, HBA 11, HBD 8, PSA 217.81, QED 0.13
Compound (SMILES): CC(=O)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: CVYIUOBOSKMHBG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 576.52, ALogP 0.46, HBA 11, HBD 8, PSA 217.81, QED 0.14
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ULUNCQWGUQFHNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.47, ALogP 4.85, HBA 6, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UDHQGXCXSRGAPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.5, ALogP 6, HBA 5, HBD 2, PSA 79.8, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: PHEWOABTBBHDEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: YHBAUSHIRREVLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535, ALogP 5.69, HBA 5, HBD 2, PSA 107.08, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: APKKAKTYKFIRSQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.9, ALogP 5.43, HBA 5, HBD 1, PSA 64.74, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: UXXTUTFFBPWTOZ-ACEFPKFPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 593.66, ALogP 5.56, HBA 5, HBD 4, PSA 133.83, QED 0.17
Compound (SMILES): CCCCCCCCCCCC(=O)CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: QOSOYUYUIGBXTE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: PAF agonism was measured as the IC50 for aggregation of washed rabbit platelets after incubation for 30 min at 37 C.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.72, ALogP 5.67, HBA 7, HBD 0, PSA 94.12, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JKUAGTDNRMQMGX-BYNCPHGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 757.91, ALogP -0.29, HBA 10, HBD 9, PSA 272.14, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: KYWHPSLHEWPVNJ-OJDTUPNSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 722.78, ALogP 4.91, HBA 7, HBD 6, PSA 200.23, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: IHYFGNZPSNQXSD-MMNWNWMFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 721.84, ALogP 5.17, HBA 7, HBD 6, PSA 188.95, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: NSVIJDMVTBZCRP-JDWSMFLASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 707.77, ALogP 3.92, HBA 7, HBD 6, PSA 206.02, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: RLSOYIYRBIXBNU-AGQABGQFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 730.8, ALogP 5.01, HBA 7, HBD 6, PSA 191.61, QED 0.07
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3C(=N)N(C)C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: GRHWNMMRWSUQQJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.03, ALogP 6.79, HBA 4, HBD 2, PSA 74.01, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)(C)C
InChIKey: JBRKSGSKGATCEA-CVVFYGBQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.69, ALogP 2.12, HBA 8, HBD 4, PSA 168.73, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChIKey: PRMCQSGWRSVXJB-QGLRYSDDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 612.7, ALogP 3.22, HBA 8, HBD 3, PSA 156.7, QED 0.2
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3cccc(C(=N)N(C)C)c3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: ZBLBIORZISBRNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 508.03, ALogP 6.79, HBA 4, HBD 2, PSA 74.01, QED 0.2
Compound (SMILES): NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: ABNDCQPCLDVQIJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 534.48, ALogP 0.28, HBA 11, HBD 8, PSA 214.73, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: GBAPWUJOZAJNDZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 646.68, ALogP 4.05, HBA 6, HBD 4, PSA 161.98, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-WOVUZPOESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 741.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-CJKOIZGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 476.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): CCCCCCC(CCCCCC)CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: YOTNSUVVHVDSAH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: PAF agonism was measured as the IC50 for aggregation of washed rabbit platelets after incubation for 30 min at 37 C.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 607.9, ALogP 8.68, HBA 6, HBD 0, PSA 77.05, QED 0.04
Compound (SMILES): CCCCCC(=O)CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: HIIKQTFNFSAFPI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: PAF agonism was measured as the IC50 for aggregation of washed rabbit platelets after incubation for 30 min at 37 C.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 523.69, ALogP 5.28, HBA 7, HBD 0, PSA 94.12, QED 0.09
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NKSWFUKRMNESOJ-ZFWZQOLVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 620.75, ALogP 3.19, HBA 7, HBD 4, PSA 151.93, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: SDOJFPSFHFRQPP-PKTNWEFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.66, ALogP 5.05, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)c3c(c4c5cccc(O)c5n(C5OC(CO)C(O)C(O)C5O)c4c4[nH]c5c(O)cccc5c34)C2=O)cc1
InChIKey: UWOPKOSSRYHQNU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 688.67, ALogP 1.61, HBA 12, HBD 8, PSA 234.88, QED 0.12
Compound (SMILES): CS(=O)(=O)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: RQYPDXKJPLPQNA-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 612.57, ALogP -0.13, HBA 12, HBD 8, PSA 234.88, QED 0.12
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MXOVIZLCZVKFEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.95, ALogP 5.76, HBA 4, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: UPCNRLYOUPHLAH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.91, ALogP 4.74, HBA 5, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: GBNYOANAAKFYIH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.92, ALogP 4.6, HBA 5, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: CQWMWMMZYBJUHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.97, ALogP 6.37, HBA 4, HBD 2, PSA 72.94, QED 0.32
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: AAYIGYNCAMMVQJ-ZNZIZOMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.67, ALogP 4.89, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3cccc(C(=N)N)c3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MHBRNQSAJVURDJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 479.97, ALogP 6.19, HBA 4, HBD 3, PSA 96.79, QED 0.21
Compound (SMILES): COc1ccc2c(CCN(C)C)c[nH]c2c1
InChIKey: AWOWBKXVYZRYSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)[C@H](C)NC(=O)[C@H](C)NC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: NQIXDTDBVQANSX-XZVIONEGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 745.86, ALogP 4.95, HBA 6, HBD 5, PSA 174.01, QED 0.12
Compound (SMILES): CC(=O)N1CCCC1C(=O)N[C@@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: FDWJCEDPTNPQLJ-GPPFSWFQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 683.79, ALogP 3.65, HBA 6, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)[C@H](C)NC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: OSIGCGJGUHPSSV-WKLVFNGESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 731.83, ALogP 4.56, HBA 6, HBD 5, PSA 174.01, QED 0.13
Compound (SMILES): CC(C)C(=O)NCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YIABLPRBQVUUAI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.9, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.78
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)NCC1CC1(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1
InChIKey: SICXZZRWMDHQCE-CVVVGIRYSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1272.47
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)NCC1CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VWIKUXQUPDWWMC-QESSUWRFSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1196.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VOHRZIOGPWYDKM-VMIUCLJMSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 924.02, ALogP -2.63, HBA 12, HBD 12, PSA 339.66, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1664.91
Compound (SMILES): CC1(C(=O)NCCCCN2CCN(c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: UFWPYANZTHOAEN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 391.99, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-RFPFOJJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CDBSOQNHMUTLEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.01, ALogP 4.82, HBA 5, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)[C@H](C)NCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: ZBQHXFYPSULVDX-DJHFWHLDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 563.68, ALogP 5.81, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)[C@H](C)NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: OBJVRBGDFWJQHI-SSMNMUGWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 660.71, ALogP 4.43, HBA 6, HBD 4, PSA 161.98, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: SQDPMXOFVRWYMR-DJHFWHLDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 607.69, ALogP 5.95, HBA 5, HBD 4, PSA 133.83, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: VRBYANBVEXRZTB-ACEFPKFPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 577.66, ALogP 4.99, HBA 4, HBD 4, PSA 124.6, QED 0.19
Compound (SMILES): O[C@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-NVQXNPDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter in rat striatum using [3H]WIN-35 428 as radioligand
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): CCC(=O)O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: HAUSKZCLZIFMCQ-RBJSKKJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter in rat striatum using [3H]WIN-35 428 as radioligand
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 475.6, ALogP 6.17, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCNCCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: VSODADSYPYIUCR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.96, ALogP 4.57, HBA 5, HBD 2, PSA 79.26, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-YYPWWLTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 120.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: PVGSEFSHXBYYNX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.88, ALogP 4.82, HBA 6, HBD 1, PSA 77.63, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3cccn3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: JTHRJNXNZOXKAE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 427.9, ALogP 5.43, HBA 5, HBD 1, PSA 64.74, QED 0.42
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChIKey: CAYJBRBGZBCZKO-BHGBQCOSSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Reversible inhibitory activity against Protease
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 598.67, ALogP 2.82, HBA 8, HBD 3, PSA 156.7, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccn3)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: FYHIUEOEMMVSOV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.91, ALogP 6.44, HBA 4, HBD 1, PSA 59.81, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: PJSHSVCQMVWYTF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 444.97, ALogP 6.23, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: LIGCCNHELGZGGQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 446.94, ALogP 5.08, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): CCC(C)(C)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XIGWRMXCBASJKN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.9, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: SIXUZLJWMWYQSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.04, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCCCC3)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: PTKUTLFSSIFBAW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.55, ALogP 6.07, HBA 4, HBD 2, PSA 74.01, QED 0.27
Compound (SMILES): O=C(O)COCCCC[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccccc1
InChIKey: HYBVDNATEUORDW-XHSDSOJGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.45, ALogP 2.35, HBA 4, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-DBBXXEFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2
InChIKey: PRQICMQRAXJOCP-DBBXXEFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 279.77, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(=O)N(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JVIDQPAZNZOHAE-FAAMGEMKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 622.76, ALogP 3.53, HBA 7, HBD 3, PSA 143.14, QED 0.18
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2
InChIKey: PGXINCOTVZVKHN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 574.07, ALogP 5.52, HBA 8, HBD 0, PSA 82.14, QED 0.26
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: YNOKRTBTNJUUOA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 574.07, ALogP 5.52, HBA 8, HBD 0, PSA 82.14, QED 0.26
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)c3cc[nH]c23)cc1
InChIKey: RMAMEYMEAOCORD-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Binding affinity against tubulin from goat brain relative to colchicine
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.8, ALogP 3.63, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc3cc[nH]c23)cc1
InChIKey: RSQUZDCANJWUGQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Binding affinity against tubulin from goat brain relative to colchicine
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.8, ALogP 3.63, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3nccn3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: POJHYWKFMIQFSH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.88, ALogP 4.82, HBA 6, HBD 1, PSA 77.63, QED 0.44
Compound (SMILES): O=C1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: OXOCBMINRFJHLS-QFIPXVFZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter in rat striatum using [3H]WIN-35 428 as radioligand
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 417.52, ALogP 5.41, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): Fc1ccc(CN2CC=C(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VKSQKCXBMWPAJE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter in rat striatum using [3H]WIN-35 428 as radioligand
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.53, ALogP 6.15, HBA 2, HBD 0, PSA 12.47, QED 0.42