lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H]2c3nc(N4CCCC4)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: HAIMYEQNXQUSSG-CCDWMCETSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.51, ALogP 4.4, HBA 6, HBD 1, PSA 81.12, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: YLNLGHQMRMWPSK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.45, ALogP 3.11, HBA 8, HBD 3, PSA 161.5, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2c3nc(N(C)C(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: OYGNCRBWGRCEDM-CCDWMCETSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.53, ALogP 4.64, HBA 6, HBD 1, PSA 81.12, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: WQULYHKGCLHTBZ-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 446.5, ALogP 4.62, HBA 6, HBD 2, PSA 89.91, QED 0.57
Compound (SMILES): CCCNc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: YGGFLIPTDYLEIC-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.5, ALogP 4.62, HBA 6, HBD 2, PSA 89.91, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C3=NC(C)(C)CO3)cc2)c([N+](=O)[O-])c1
InChIKey: WILIJFNSVIDRNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 475.55, ALogP 3.97, HBA 9, HBD 2, PSA 145.79, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO
InChIKey: FMVHVRYFQIXOAF-DOFZRALJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): COc1ccc([C@@H]2c3nc(CC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: BFGUYLRYXCFHGG-CCDWMCETSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 445.52, ALogP 5, HBA 5, HBD 1, PSA 77.88, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1
InChIKey: YUVRBZPHIDJESL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of [3H]-GABA release at NMDA receptor.
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIKey: CMUWMWYXXQZCFH-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 556.66, ALogP 4.89, HBA 5, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: CMYMFJIRDMYHDJ-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 527.62, ALogP 4.74, HBA 5, HBD 2, PSA 104.81, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: DAUUZSKSPGDQHF-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 508.62, ALogP 5.33, HBA 3, HBD 3, PSA 94.3, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: CKGCGYOETJILON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 307.35, ALogP 3.57, HBA 3, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C(C)C(NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccccc1
InChIKey: GRLHRVKEPJNPBL-IGIYDSRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for the binding affinity towards mu-opioid receptor by displacement of [3H]DAMGO radioligand from guinea pig ileum
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 572.7, ALogP 5.7, HBA 6, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: JSTADUOTLJDMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.32, ALogP 4.46, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(=NOC5CCOCC5)CC4)nn3)cc(-c3cccc(Br)c3)c12
InChIKey: JVEQGRUHBGDFNY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 575.47, ALogP 4.65, HBA 10, HBD 1, PSA 124.53, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: JGRFHTWWWXEAHZ-QFIPXVFZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.61, ALogP 3.66, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1
InChIKey: DIEXZKWJXAPYGJ-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.53, ALogP 2.58, HBA 6, HBD 1, PSA 99.5, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)N(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: QXNYTXXTVJREMH-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 480.57, ALogP 3.3, HBA 5, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): O=C(NCCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: YHSHJMCQJBIORT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.35, ALogP 4.5, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)N2CCOCC2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: CLFXXEFAURLAMH-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 522.6, ALogP 3.08, HBA 6, HBD 2, PSA 117.28, QED 0.54
Compound (SMILES): O=C(CBr)c1ccc(C(F)(F)F)cc1
InChIKey: HEMROKPXTCOASZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.04, ALogP 3.28, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KHDAVOLOCJPTBA-RGPQWKQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured on mu opioid receptor
Measurement: Ki = 0.435 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1389.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IZLSXTHBMFBNRN-DJQAJQEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured on mu opioid receptor
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1537.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNOC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IREKKNMJTCBISB-FQLQCWLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured on mu opioid receptor
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1362.65
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: SJGVXVZUSQLLJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIKey: FPXVGKUJIUMJOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.22, ALogP 4.86, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cn1cnc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
InChIKey: NJOYBVVACVXAAZ-SFHVURJKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.55, ALogP 1.83, HBA 7, HBD 1, PSA 93.53, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
InChIKey: QAPJOZONDSMYPF-NRFANRHFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.58, ALogP 3.41, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): Cc1ccccc1S(=O)(=O)N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
InChIKey: UCAOEOZGCIGAIW-NRFANRHFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.58, ALogP 3.41, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(CBr)c1ccccc1
InChIKey: LIGACIXOYTUXAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 199.05, ALogP 2.26, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CN(C)C1CCc2ccccc2C(c2ccccc2)C1
InChIKey: WUBABGHLEBDGMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1
InChIKey: KZFUFLCXQLPQDB-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 556.66, ALogP 4.43, HBA 5, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: DSVGBRXCGKCTSK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 493.42
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)Nc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: BYSPJTKARHNTCE-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 528.61, ALogP 4.86, HBA 5, HBD 3, PSA 116.84, QED 0.36
Compound (SMILES): O=C(NCCc1ccccc1)Nc1cccc2cnccc12
InChIKey: XUHBZKHRZZSENP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 3.6, HBA 2, HBD 2, PSA 54.02, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: RUELGLDPNWWVTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.38, ALogP 3.61, HBA 3, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): O=C(NCCc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: BGQKMFQDIUFOHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 359.35, ALogP 4.62, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1
InChIKey: SZOATFVUUNFDAC-LFHRXCRSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 514.63, ALogP 4.58, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: LGBGBJRXINUEFH-AZUAARDMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 449.55, ALogP 1.73, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
InChIKey: PYWLBQPICCQJFF-XLPZGREQSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat cytoplasmic Thymidine kinase
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 241.25, ALogP -1.55, HBA 6, HBD 3, PSA 110.34, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)O)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: MCGMEEHYMPKNAM-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.52, ALogP 3.47, HBA 4, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): CCCC[C@@H](NC(=O)Nc1cccc(C)c1)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: ASLCFRWVLZGOAR-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.57, ALogP 4.8, HBA 3, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): O=C(CCl)c1ccccc1
InChIKey: IMACFCSSMIZSPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 154.6, ALogP 2.11, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): CC(C)(CN(CC(=O)NC(CCCN=C(N)N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
InChIKey: AHVRHIQTLPAZHX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 495.43
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3cnccn3)C2)cc1
InChIKey: UBCZIICPWSGHLS-KRWDZBQOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.44, ALogP 1.95, HBA 6, HBD 1, PSA 84.42, QED 0.57
Compound (SMILES): CC(=O)C1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)Nc2cccc(C)c2)CC1
InChIKey: IZMKGXPVBDLRPY-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.54, ALogP 3.53, HBA 4, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: DKQJYWYDCNOSGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.77, ALogP 5.23, HBA 2, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: RSZMNPKYJGGAMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 333.44, ALogP 4.85, HBA 2, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: YBJYGPHLNAJPTE-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.68, ALogP 5.54, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: JWVSNNPXFZNTNU-APWZRJJASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.55, ALogP 2.76, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)N2CCCC2)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIKey: CHEUONHPKBJUCB-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 521.62, ALogP 3.59, HBA 5, HBD 3, PSA 120.08, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc2cnccc12
InChIKey: ROZCFXSYSCPTOQ-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 274.32, ALogP 3.89, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIKey: LBTVHXHERHESKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 41160 nM (pChEMBL 4.389999866485596)
Descriptors: MW 372.42, ALogP 3.21, HBA 6, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Inhibition of Spiroplasma sp. MQ-1 M.SssI
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.33, ALogP 3.35, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: ITMJPTIFWLPIOL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 561.64, ALogP 5.33, HBA 4, HBD 2, PSA 102.06, QED 0.3
Compound (SMILES): CCC1(CC(=O)Nc2ccccc2)C(=O)N(CC(=O)N(c2ccccc2)C(C)C)c2ccccc2N(c2ccccc2)C1=O
InChIKey: SXXOCXCOHMDHPD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 588.71, ALogP 6.56, HBA 4, HBD 1, PSA 90.03, QED 0.22
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)(Cc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: ZFNUKDHMOFIRFA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 650.78, ALogP 7.4, HBA 4, HBD 1, PSA 90.03, QED 0.16
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1O
InChIKey: XWLVOJZVWRCRMD-OFNKIYASSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P25962
Assay: Tested for binding affinity to murine Beta-3 adrenergic receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.54, ALogP 3.97, HBA 6, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): CN1CCOCCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: BEYBHILIDYTJTL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.68, ALogP 3.07, HBA 8, HBD 1, PSA 80.97, QED 0.34
Compound (SMILES): Clc1cncc(C2CN3CCC2CC3)n1
InChIKey: SVYQJDWKZFJOEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 223.71, ALogP 1.94, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): O=C(CBr)c1ccc(-c2ccccc2)cc1
InChIKey: KGHGZRVXCKCJGX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.14, ALogP 3.93, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JWNVVACRXGNHPU-VYIWQZPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured on mu opioid receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1551.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NOC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CNRAWPBHIWWVHH-URLZOTGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured on mu opioid receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1581.93
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIKey: HSPFWSJPWOITQE-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 514.63, ALogP 4.58, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: VPMLEKNJLRSAQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 344.34, ALogP 4.82, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCC(C)(C)c1ccc(CCC(=O)Nc2cccc3cnccc23)cc1
InChIKey: UURSBKYCNJOKKX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 346.47, ALogP 5.49, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(CCC(=O)Nc2cccc3cnccc23)cc1
InChIKey: CIMIEFTVOJLVCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 332.45, ALogP 5.1, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: JFOLIEXFFOBCSM-LQIBPGRFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336.39, ALogP 3.96, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(C)(C)CN(CC(=O)NC(CCCN=C(N)N)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: ALTLFQNJHQZNKO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 523.49
Compound (SMILES): Cc1cc(C)cc(CCN(CC(=O)NC(CCCN=C(N)N)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: AGSWZHNILZKCTF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.43
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: QWONBAWOJJGJQN-JYQBMIDVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 567.73, ALogP 6.14, HBA 4, HBD 2, PSA 91.5, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(C)(C)CN(CC(=O)NC(CCC/N=C/N)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: DYGABVBZUCBNDS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 508.47
Compound (SMILES): N/C=N/CCCC(NC(=O)CN(CC1(c2ccccc2)CCCC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: YNXJBBUWTCLOKJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.46
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](C[S+]([O-])Cc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: IBEXWSKBKHNHHX-FFTVHEIDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.68, ALogP 4.56, HBA 4, HBD 2, PSA 101.57, QED 0.31
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)Nc1cccc2cnccc12
InChIKey: QYRNGWCQDWNOSH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 310.78, ALogP 4.46, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(O)CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COc1ccc(C(=O)CBr)cc1)C(=O)O
InChIKey: HVYSTJJPTSPMTL-MLCCFXAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant towards SHP 1 receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 588.36, ALogP -0.46, HBA 8, HBD 6, PSA 225.5, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: KBXMLPXLVFTBTH-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 485.63, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: MKSXYEGXLQLQEF-QHCPKHFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 435.57, ALogP 4.65, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: BVJVNUGVSGQKQC-IBGZPJMESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 402.54, ALogP 4.05, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: JBBUGLWOXRPNTG-KYJUHHDHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.77, ALogP 5.62, HBA 4, HBD 3, PSA 103.53, QED 0.29
Compound (SMILES): CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: UXKZMYMPEYJJKA-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CN(C)C1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: IFDQCFBQHUVXHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 283.37, ALogP 3.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1
InChIKey: QUTRBEMNJLJANB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)N2CCCC2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: SNYZWGJVKSJMGZ-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.6, ALogP 3.84, HBA 5, HBD 2, PSA 108.05, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: DUPJRHKBDSHZPG-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 541.65, ALogP 5.13, HBA 5, HBD 2, PSA 104.81, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CS(=O)(=O)Cc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: YGVMCMZWGQEBFU-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 547.68, ALogP 4.22, HBA 5, HBD 2, PSA 112.65, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIKey: DYLGBLIADBFOMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 360.24, ALogP 4.91, HBA 2, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): CC(C)OC(=O)Cc1ccncc1
InChIKey: UXVBBTZUKVHNGI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.22, ALogP 1.58, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): O=C(Cc1ccncc1)Oc1ccccc1
InChIKey: VTYICJGIGXCMFA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.23, HBA 3, HBD 0, PSA 39.19, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)N2CCCC2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: HRFMJPIGMOWHLL-RUZDIDTESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 504.63, ALogP 4.01, HBA 4, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC[C@H]2COC(C)(C)O2)[C@@H]1C#Cc1ccccc1
InChIKey: MQSZJAFZHAIISG-KFGPOYJBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 501.58, ALogP 5.04, HBA 7, HBD 1, PSA 86.58, QED 0.34
Compound (SMILES): N/C=N/CCCC(NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: AQOWADPLFQHPQP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.4
Compound (SMILES): O=C(NCCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: GVBJQELVGBOZCZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.35, ALogP 4.62, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: ZTEQQXUKAPWZKO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.46, ALogP 4.9, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: GEOWQTGMJLRVOC-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.6, ALogP 4.96, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: CNPLEVGVGWVFGT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.57, ALogP 3.04, HBA 6, HBD 1, PSA 62.51, QED 0.4
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: OJFGQVZAISEIPG-IJIVKGSJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'- processing activity of HIV-1 integrase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 340.33, ALogP 2.76, HBA 6, HBD 4, PSA 115.06, QED 0.37
Compound (SMILES): O=C(Cc1ccncc1)OC12CC3CC(CC(C3)C1)C2
InChIKey: HTBIQTFNBKFLKU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 271.36, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-KCZVDYSFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCN1CCOCCN(CC)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: QTVNFRLKAGKBPS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 583.73, ALogP 3.85, HBA 8, HBD 1, PSA 80.97, QED 0.36
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)cc1)C1CC1
InChIKey: KLHSXAZZKUOFFG-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.45, ALogP 3.86, HBA 5, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: BTXYSVCTMDAUJN-QHCPKHFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 484.66, ALogP 4.4, HBA 5, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): CC(C)N1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: IJMSAWGGWOGISJ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.64, ALogP 3.92, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2CCF
InChIKey: FINHZXQVDAIUFR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 305.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: SFDFKLDQKSPRHB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1
InChIKey: FJINJXZTEKDFRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.28, ALogP 2.57, HBA 4, HBD 2, PSA 83.81, QED 0.76
Compound (SMILES): Cc1cc(C)cc(CCN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: MDGAHOUIOJEGBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 467.42