lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc2[nH]cc(CCN)c2c1
InChIKey: YKOUFPQHZNOHEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 202.3, ALogP 2.79, HBA 1, HBD 2, PSA 41.81, QED 0.79
Compound (SMILES): Cc1c(CNc2ccccc2OC(F)F)cnc2nc(N)nc(N)c12
InChIKey: BKBLAMYQCCHEHS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 346.34, ALogP 2.71, HBA 7, HBD 3, PSA 111.97, QED 0.65
Compound (SMILES): CCc1c(CNc2cc(OC)ccc2OC)cnc2nc(N)nc(N)c12
InChIKey: KLEMQOPCEXRTJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 354.41, ALogP 2.38, HBA 8, HBD 3, PSA 121.2, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc2[nH]cc(CCN)c2c1
InChIKey: IUCZXQIDXFHTHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 216.33, ALogP 2.97, HBA 1, HBD 2, PSA 41.81, QED 0.8
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1C
InChIKey: LRRNXUOMUQEWTP-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 304.39, ALogP 4.55, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1
InChIKey: JOXFOVKOHKFZNG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.37, ALogP 4.25, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): Cc1ccccc1-n1cnc2cnc3ccccc3c21
InChIKey: LWRBHLSAULWBSQ-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 259.31, ALogP 3.88, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCOC(=O)CN(C)C)Cc1ccccc1-4)C(=O)NC3
InChIKey: UHEBDUAFKQHUBV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 525.65, ALogP 5.03, HBA 6, HBD 1, PSA 72.8, QED 0.22
Compound (SMILES): Cc1ccccc1-n1nnc2cnc3ccccc3c21
InChIKey: SUVDWKRTIIAZGV-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 260.3, ALogP 3.28, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): CCC[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1ncc[nH]1
InChIKey: DWZSNDHWKPQNMD-JSGCOSHPSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibitory activity against tripeptidyl peptidase II purified from rat liver
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 284.36, ALogP 2.17, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CC[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc(C)c[nH]1
InChIKey: ROECELYGRTUWDS-JSGCOSHPSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibitory activity against tripeptidyl peptidase II purified from rat liver
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 284.36, ALogP 2.09, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): COc1cc(CCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: JLBRNZLHFGYLEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 339.4, ALogP 2.3, HBA 7, HBD 2, PSA 109.17, QED 0.73
Compound (SMILES): Cc1c(CNc2cccc3ncccc23)cnc2nc(N)nc(N)c12
InChIKey: KMSATRJZEXNGDP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 331.38, ALogP 2.66, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): N=C(N)Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZCHDVGQXNBBRIN-NQOKDMIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor was measured using [3H]DADLE
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 433.51, ALogP 1.79, HBA 6, HBD 5, PSA 127.72, QED 0.37
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: XPYAPLHRDYSTFA-MTOXIIMISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for its potency to inhibit human neutrophil elastase activity
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 762.69, ALogP 4.81, HBA 6, HBD 3, PSA 141.75, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](C(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: UMFSHTVFFBFIBV-ZUQTVKEASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for its potency to inhibit human neutrophil elastase activity
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 958.95, ALogP 4.94, HBA 8, HBD 4, PSA 191.16, QED 0.15
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl
InChIKey: DOQPXTMNIUCOSY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1
InChIKey: FRCXQVKBFTWCHI-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: The compound was tested for the inhibitory activity against prolyl endo peptidase(PEP) enzyme
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 456.61, ALogP 2.95, HBA 6, HBD 2, PSA 105.39, QED 0.38
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UUKFYSADJMUSTK-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 376.46, ALogP 2.49, HBA 5, HBD 2, PSA 65.82, QED 0.84
Compound (SMILES): Cc1c(CNc2ccc3c4c(cccc24)-c2ccccc2-3)cnc2nc(N)nc(N)c12
InChIKey: UYPDILOOFRURAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.48, ALogP 4.91, HBA 6, HBD 3, PSA 102.74, QED 0.39
Compound (SMILES): CCC[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc(CC)c[nH]1
InChIKey: MRCFRLFEYMTSDO-HOCLYGCPSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibitory activity against tripeptidyl peptidase II purified from rat liver
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.42, ALogP 2.73, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(Br)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ULFVJHBRVHYWSF-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor was measured using [3H]DADLE
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 455.35, ALogP 3.25, HBA 5, HBD 2, PSA 65.82, QED 0.73
Compound (SMILES): N#Cc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: MIBQTQKMIXZSLG-IBURTVSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor was measured using [3H]DADLE
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 401.47, ALogP 2.36, HBA 6, HBD 2, PSA 89.61, QED 0.8
Compound (SMILES): Cc1c(CNc2ccc3c(c2)Cc2ccccc2-3)cnc2nc(N)nc(N)c12
InChIKey: CJEKYVLLXPZBHW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 368.44, ALogP 3.68, HBA 6, HBD 3, PSA 102.74, QED 0.45
Compound (SMILES): CCC[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc(C)c[nH]1
InChIKey: CHXNETFURPMQRP-ZFWWWQNUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibitory activity against tripeptidyl peptidase II purified from rat liver
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.39, ALogP 2.48, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: ADVQATPYEGKJGJ-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 485.61, ALogP 0.43, HBA 7, HBD 4, PSA 169.79, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1S[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: OSPSORLWNXSRNN-HXAAYVCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for opioid receptor type, human Opioid receptor kappa 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 904.54, ALogP -0.7, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: IRLHKDZNBJDLOJ-MOGSYDSFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for opioid receptor type, human Opioid receptor kappa 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 900.53, ALogP -0.57, HBA 9, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): Cc1cc(-c2cccs2)nnc1NCCN1CCOCC1
InChIKey: CMTDYOZMRCTHPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.42, ALogP 2.26, HBA 6, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): C#Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: ALFITTJMFMRINW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory potency for the protein tyrosine phosphatase (PTP 1B)-catalyzed hydrolysis of p-nitrophenol phosphate
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 232.12, ALogP 1.89, HBA 1, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CS(=O)(=O)N(c1cc(C(F)(F)P(=O)(O)O)ccc1C#Cc1ccccc1)S(C)(=O)=O
InChIKey: VDEMAQCMUKMKFV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory potency for the protein tyrosine phosphatase (PTP 1B)-catalyzed hydrolysis of p-nitrophenol phosphate
Measurement: IC50 = 88700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 479.42, ALogP 2.04, HBA 5, HBD 2, PSA 129.05, QED 0.5
Compound (SMILES): Cc1c(CNc2ccc3ccccc3c2)cnc2nc(N)nc(N)c12
InChIKey: MYKMSYYXRRNPQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 330.4, ALogP 3.26, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): COCc1c(CNc2ccc(OC)c(OC)c2)cnc2nc(N)nc(N)c12
InChIKey: FBYMQKFBKBGAIV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.41, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.57
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)N(C)C)(c3ccccc3)CC2)=C(C)N1
InChIKey: LEPCEIHDKKWUSM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 588.71, ALogP 2.94, HBA 7, HBD 3, PSA 150.91, QED 0.22
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)=C(C)N1
InChIKey: LSGFCPKEHQTYII-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 542.64, ALogP 3.38, HBA 7, HBD 3, PSA 154.39, QED 0.25
Compound (SMILES): Cc1cc(NCc2cnc3nc(N)nc(N)c3c2C)ccc1Br
InChIKey: YIWKNSVDJMQTLC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 373.26, ALogP 3.18, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H]2Cc3ccccc3N2C1=O
InChIKey: PPNHCEJHIMIWFK-ONGXEEELSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibitory activity against tripeptidyl peptidase II purified from rat liver
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.27, ALogP 0.85, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCN1C(=O)C(=Cc2cn(C)c3ccccc23)C(=O)N(CC)C1=S
InChIKey: MZHYJFROIIBVCC-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.44, ALogP 2.56, HBA 4, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: VGWVLJXJHQENDY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity in MCF-7-2a cells as concentration required to reduce estradiol effect by 50%
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.37, ALogP 5.08, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: BPKSDMHGDYTXLI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity in MCF-7-2a cells as concentration required to reduce estradiol effect by 50%
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 316.4, ALogP 5.47, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CN1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)C2)CC1
InChIKey: WTLKXSOKBFOIRJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.53, ALogP 4.38, HBA 4, HBD 0, PSA 30.03, QED 0.55
Compound (SMILES): O=C1CCC(CCN2CC(N3CCNCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: DBKZTQXVXUMAQV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.5, ALogP 4.03, HBA 4, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): Cc1ccccc1N1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2C)C1=S
InChIKey: YIJCAGLGSVDTMZ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.55, ALogP 5.53, HBA 3, HBD 1, PSA 56.41, QED 0.25
Compound (SMILES): O=C1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: PEJWJTCTMCSLLE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 478.46, ALogP 4, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): O=C(O)C1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: KKYGPFJNUCFSFY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 508.49, ALogP 4.13, HBA 4, HBD 1, PSA 64.09, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2CO)cc1
InChIKey: ANLPBQYTVZSEEV-HSLSYKTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.62, ALogP 4.96, HBA 4, HBD 2, PSA 46.94, QED 0.56
Compound (SMILES): CCCCNC(=N)c1cccc(/C=N/N=C(N)N)c1
InChIKey: JYKCTGWFBYUZEK-GIJQJNRQSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.35, ALogP 1.01, HBA 3, HBD 4, PSA 112.64, QED 0.26
Compound (SMILES): CCC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: PHSZEFBOTLZUMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.57, ALogP 5.31, HBA 4, HBD 2, PSA 63.49, QED 0.35
Compound (SMILES): N=C(N)N/N=C/c1nccc(C(=N)N)n1
InChIKey: GKRVPBRMENPBRU-QLKAYGNNSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 206.21, ALogP -1.42, HBA 5, HBD 5, PSA 149.91, QED 0.23
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: MLIFNJABMANKEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.54, ALogP 4.92, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CCCCOc1ccc(-c2ccns2)cc1
InChIKey: XIJNLZJHRREJKI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 233.34, ALogP 3.99, HBA 3, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2ccon2)cc1
InChIKey: CCLDRSRWGWGQAI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3681.29 nM (pChEMBL 5.429999828338623)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
InChIKey: HETKURZEOSHIHW-OALUTQOASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 3.4, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(C)SC[C@H](O)[C@H](CCC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: SOTZDMBUIDTGCD-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 643.89, ALogP 4.92, HBA 7, HBD 5, PSA 145.44, QED 0.17
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCc3ccccc3)co2)cc1)c1cccnc1
InChIKey: DOIVAJMCRLNJKI-KBKYJPHKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 495.58, ALogP 5.79, HBA 5, HBD 2, PSA 105.32, QED 0.24
Compound (SMILES): COC1CCC(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)CC1
InChIKey: UASKRIFPIWYGAQ-HIUVJMHLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 121.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.68, ALogP 6.53, HBA 6, HBD 2, PSA 114.55, QED 0.22
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: JTCXJAJLGOTNRH-XODNFHPESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 545.68, ALogP 6.67, HBA 6, HBD 2, PSA 114.55, QED 0.2
Compound (SMILES): CC(C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: TUCQUFFLZSJMIG-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 629.87, ALogP 4.53, HBA 7, HBD 5, PSA 145.44, QED 0.19
Compound (SMILES): COCCOc1cc2nccc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: RJJKXXSFIZEAMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.82, ALogP 4.8, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): CC(C)=Cc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: LBYJPBNSKPQLQT-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 341.43, ALogP 3.6, HBA 3, HBD 1, PSA 77.23, QED 0.84
Compound (SMILES): CCCCOc1ccc(-c2ccno2)cc1
InChIKey: RTCYVSYLJFBKLB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5508.08 nM (pChEMBL 5.260000228881836)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIKey: NBGYLHIDCLVBHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): O=C1NCc2c1c1c(c3c2c2cc(Br)ccc2n3CCCO)Cc2ccccc2-1
InChIKey: IIXGAGJTPXIDCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.33, ALogP 4.75, HBA 3, HBD 2, PSA 54.26, QED 0.42
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCC1CCCCC1
InChIKey: XBNANUWIOWBWKV-VJBMBRPKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 487.64, ALogP 3.67, HBA 5, HBD 3, PSA 113.6, QED 0.41
Compound (SMILES): O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCCCC1
InChIKey: GUIGWNGIQKNZBN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 508.53, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccncc1
InChIKey: YJFJARHPWLIXRW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 503.47, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): O[C@@H]1[C@@H](CO/C(S)=N/Cc2ccccc2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIKey: HTPXSAIAFDDZJS-RXHHNXKZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.55, ALogP 1.15, HBA 11, HBD 4, PSA 136.14, QED 0.22
Compound (SMILES): O=C(NCc1ccc(F)cc1)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RTIPLRNONIWJGH-RXHHNXKZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 1913 nM (pChEMBL 5.71999979019165)
Descriptors: MW 488.48, ALogP 0.71, HBA 11, HBD 4, PSA 152.88, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C(C1CCCCC1)C1CCCCC1
InChIKey: XTKOQUHOYSCWCV-WDDWZANVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 555.76, ALogP 5.09, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): CC(C)OCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1ccccc1C4
InChIKey: DLJXZNWTTGAQOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 382.46, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.46
Compound (SMILES): CCOC1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: LDXKTSXBTWBIRA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.53, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): O=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1
InChIKey: LMKMRFFYQLXLLE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.48, ALogP 3.79, HBA 4, HBD 1, PSA 47.02, QED 0.65
Compound (SMILES): CCc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: QLMJXRSFPIZIKN-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.39, ALogP 2.74, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)cc1
InChIKey: FSUBVWDZOPSWHA-WMZOPIPTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.53, ALogP 2.42, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2c(C)cccc2Cl)nc1
InChIKey: OSVWVWWNZYVKLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 318.83, ALogP 4.13, HBA 3, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): C/N=C(\S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OXVAPEGCPANDNE-ATJVVDHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 410.46, ALogP -0.42, HBA 11, HBD 4, PSA 136.14, QED 0.29
Compound (SMILES): CCc1cc(/C=C/C(N)=O)cc(C(=O)c2ccccc2)c1
InChIKey: XMEPOMUQTCQNMC-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 279.34, ALogP 2.98, HBA 2, HBD 1, PSA 60.16, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: KOOCDLWQCUGJSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 382.46, ALogP 4.3, HBA 3, HBD 2, PSA 54.26, QED 0.49
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(Br)s2)C(=O)N(CC)C1=S
InChIKey: NXWTUVCDIMNTAR-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.3, ALogP 2.89, HBA 4, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccc(F)cc1
InChIKey: AALWUTFIDZBLOW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.48, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CN(CCO)C1CN(CCC2(c3ccc(Cl)c(Cl)c3)CCC(=O)N(Cc3ccccc3)C2)C1
InChIKey: WMRNTSMKBVMUTC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 490.48, ALogP 4.05, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): C=CC/N=C(\S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HOOBZKZMNQDNOQ-MQWPZHSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.49, ALogP 0.13, HBA 11, HBD 4, PSA 136.14, QED 0.21
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCN3CCOCC3)co2)cc1)c1cccnc1
InChIKey: OAIFYHJQVYBYOE-JRXWSOMVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.61, ALogP 4.27, HBA 7, HBD 2, PSA 117.79, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CSC(C)C
InChIKey: HOMIXIGBHXBJNJ-CQJMVLFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 589.8, ALogP 3.61, HBA 7, HBD 5, PSA 145.44, QED 0.21
Compound (SMILES): N=C(N/N=C/c1cccc(C(=N)N)n1)N/N=C/c1cccc(C(=N)N)n1
InChIKey: KWNCZAHKNLRNOR-KVJLFNRQSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.38, ALogP -0.47, HBA 7, HBD 7, PSA 198.15, QED 0.21
Compound (SMILES): CCCCNC(=N)N/N=C/c1cccc(C(=N)N)c1
InChIKey: HVBKORMPIPLPHH-GIJQJNRQSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 260.35, ALogP 1.22, HBA 3, HBD 5, PSA 110.14, QED 0.23
Compound (SMILES): O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: DFLDMBIKJAVZHG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 502.49, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): C/N=C(\S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RIKWQOXYQCYEDN-VVLOMEKLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 444.9, ALogP 0.23, HBA 11, HBD 4, PSA 136.14, QED 0.22
Compound (SMILES): CC(C)C(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: OXJNORCDTACECD-LKUBXECQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 634.73, ALogP 2.22, HBA 8, HBD 5, PSA 165.86, QED 0.17
Compound (SMILES): CCc1cc(/C=C/C(=O)O)cc(C(=O)c2ccccc2)c1
InChIKey: WODPRXSUJBMNRQ-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 280.32, ALogP 3.58, HBA 2, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)O
InChIKey: DQULBBLYENLSPL-CYRXGXMBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding constant against hepatitis C virus (HCV) protease
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 782.93, ALogP 1.2, HBA 9, HBD 9, PSA 286.5, QED 0.06
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)O
InChIKey: KHMQPGPRBHBLFD-FKOQGWSVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding constant against hepatitis C virus (HCV) protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 768.91, ALogP 0.81, HBA 9, HBD 9, PSA 286.5, QED 0.07
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(C)s2)C(=O)N(CC)C1=S
InChIKey: ZCYWVVSMXSXIQA-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.43, ALogP 2.44, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: UZUKECUQJIATAU-FGTMMUONSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 487.63, ALogP 0.58, HBA 7, HBD 5, PSA 178.58, QED 0.12
Compound (SMILES): C=CCN1C(=O)c2c(C)c3c(OC)cc(OC)cc3n2C1=S
InChIKey: DMKAQTDSIGOILB-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.38, ALogP 2.74, HBA 5, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): C=CCN1C(=O)n2c(cc3c(OC)cc(OC)cc32)C1=S
InChIKey: CERRBONJGKDYCU-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 302.36, ALogP 2.8, HBA 5, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): C=CCN1C(=S)c2c(C)c3c(OC)cc(OC)cc3n2C1=S
InChIKey: VKKGWARGAHMXDL-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.45, ALogP 3.28, HBA 5, HBD 0, PSA 26.63, QED 0.63
Compound (SMILES): CCCCOC(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: YZLDZNILTXOKEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.6, ALogP 5.87, HBA 4, HBD 2, PSA 63.49, QED 0.28
Compound (SMILES): N=C(NO)N/N=C/c1cccc(C(=N)N)c1
InChIKey: DELYERRFGRAFKU-WLRTZDKTSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 220.24, ALogP -0.19, HBA 4, HBD 6, PSA 130.37, QED 0.24
Compound (SMILES): CCN1C(=O)C(=Cc2cc3ccccc3[nH]2)C(=O)N(CC)C1=S
InChIKey: YARKVGIJCANAFV-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 327.41, ALogP 2.55, HBA 3, HBD 1, PSA 56.41, QED 0.54
Compound (SMILES): N=C(N)c1cccc(-c2cccc(C(=N)N)c2)c1
InChIKey: XTBGVKWFXBUIJD-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 238.29, ALogP 1.92, HBA 2, HBD 4, PSA 99.74, QED 0.48
Compound (SMILES): COCC(=O)Nc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: SGKBYSBTZYZOJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.38, ALogP 3.12, HBA 7, HBD 3, PSA 105.6, QED 0.6
Compound (SMILES): NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: VZPZJFAPOGIBGZ-PJXXCCFTSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of MraY in Escherichia coli K12
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.34, ALogP -3.39, HBA 10, HBD 5, PSA 169.26, QED 0.36
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: XDBKSWKAJASTAM-IKGGRYGDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.59, ALogP 0.04, HBA 7, HBD 4, PSA 169.79, QED 0.16
Compound (SMILES): Oc1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: WAOZHMBQSJUJOL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity in MCF-7-2a cells as concentration required to reduce estradiol effect by 50%
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.37, ALogP 6.01, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1C1CCCCC1
InChIKey: DZHYOLLAEHGGIO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 494.51, ALogP 4.59, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1
InChIKey: OMVAUXCXIPKTJF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.45, ALogP 3.67, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: MPJRCZPCQDWBLB-QRVBRYPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 499.64, ALogP 0.82, HBA 7, HBD 4, PSA 169.79, QED 0.15
Compound (SMILES): CC(C)OC(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: QQQCFJRJCXLFAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 454.57, ALogP 5.48, HBA 4, HBD 2, PSA 63.49, QED 0.36
Compound (SMILES): C=CCN1C(=O)n2c(c(C)c3c(OC)cc(OC)cc32)C1=S
InChIKey: OVBAICILSQUOMW-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 316.38, ALogP 3.11, HBA 5, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): N=C(N)N/N=C/c1cccc(C(N)=O)c1
InChIKey: TZADBWLTGCWGKB-WLRTZDKTSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.22, ALogP -0.4, HBA 3, HBD 4, PSA 117.35, QED 0.31
Compound (SMILES): N=C(N)c1ccnc(-c2cc(C(=N)N)ccn2)c1
InChIKey: WWBZFGAIRFFISN-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 240.27, ALogP 0.71, HBA 4, HBD 4, PSA 125.52, QED 0.47
Compound (SMILES): N=C(N)c1cc(-c2ccnc(C(=N)N)c2)ccn1
InChIKey: YYMQJGIRGGDLAL-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 240.27, ALogP 0.71, HBA 4, HBD 4, PSA 125.52, QED 0.47
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOCc3ccccc3)co2)cc1)c1cccnc1
InChIKey: PTVHLCSHLNBWFT-LUOAPIJWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 155.8 nM (pChEMBL 6.809999942779541)
Descriptors: MW 525.61, ALogP 5.76, HBA 6, HBD 2, PSA 114.55, QED 0.2
Compound (SMILES): S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1
InChIKey: QFVAWNPSRQWSDU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.48, ALogP 3.94, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(O)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: KVVDESNDSYIREX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.49, ALogP 4.04, HBA 4, HBD 3, PSA 74.49, QED 0.42
Compound (SMILES): COCC(=O)Nc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: CQAALERBHGGYLB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.8, ALogP 3.76, HBA 6, HBD 2, PSA 85.37, QED 0.67