lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ATXGWBPEWGUGFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration that causes 50 % inhibition of HIV-1 peptide-derived reverse transcriptase (RT)
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 505.21, ALogP 0.27, HBA 10, HBD 5, PSA 263.44, QED 0.13
Compound (SMILES): O=C(Nc1cccnc1)[C@@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1
InChIKey: RVNSDGPQJXGOSB-GDLZYMKVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 497.69, ALogP 5.99, HBA 3, HBD 3, PSA 78.41, QED 0.28
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: JUUPLNBGGKLDFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration that causes 50 % inhibition of HIV-1 peptide-derived reverse transcriptase (RT)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 541.19, ALogP 0.86, HBA 10, HBD 5, PSA 263.44, QED 0.13
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: TXZJWJKTYUNDIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): O=C([C@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1)N(Cc1ccccc1)C1CN2CCC1CC2
InChIKey: DTGUAPQTFGCOSV-AIQPRDSRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 619.9, ALogP 7.07, HBA 3, HBD 2, PSA 59.97, QED 0.2
Compound (SMILES): O=C(NC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)[C@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1
InChIKey: ZXWXGXKPUVYKPX-NDWDGEQISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 696, ALogP 8.36, HBA 3, HBD 3, PSA 68.76, QED 0.12
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HGEVDUZPUUOAEB-MOPGFXCFSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of thermolysin evaluated using the substrate FAGLA (Sigma); Competitive binding observed
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.5, ALogP 3.42, HBA 5, HBD 4, PSA 142.03, QED 0.32
Compound (SMILES): C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-MLUIRONXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O.O=C(O)C(F)(F)F
InChIKey: RZKQGWQSHVTFJB-FKTSPAEYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 715.89, ALogP 1.11, HBA 11, HBD 5, PSA 198.62, QED 0.21
Compound (SMILES): CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: LBVQFALCKFOREH-NCZFFCEISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 396.36, ALogP 5.02, HBA 4, HBD 3, PSA 113.29, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIKey: PSDPRIXDACWPPD-USYSLJQJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.4, ALogP 5.77, HBA 4, HBD 3, PSA 113.29, QED 0.28
Compound (SMILES): Cc1cn([C@H]2C[C@H](CF)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: FRCFVCUGTVLSMX-IWSPIJDZSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.23, ALogP -0.17, HBA 6, HBD 3, PSA 130.85, QED 0.64
Compound (SMILES): Cc1cn([C@H]2C[C@H](CN=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: RBJFKTLXEOJJBT-IWSPIJDZSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 361.25, ALogP 0.17, HBA 7, HBD 3, PSA 179.61, QED 0.28
Compound (SMILES): C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCP(=O)(O)OCCCNCCCCN
InChIKey: YVYPPQFPNSNQLR-STQMWFEESA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibition of Glutathionylspermidine synthetase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 439.45, ALogP -1.32, HBA 8, HBD 7, PSA 206.1, QED 0.1
Compound (SMILES): Cc1cn([C@H]2C[C@H](CO)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: PJHBWHSSFZJDCP-IWSPIJDZSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 336.24, ALogP -1.15, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): Cc1cn([C@H]2C[C@H](CN)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: PUVBLTZKPNZGIZ-IWSPIJDZSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 335.25, ALogP -1.18, HBA 7, HBD 4, PSA 156.87, QED 0.49
Compound (SMILES): Cc1cn([C@H]2CC(N=[N+]=[N-])C(COP(=S)(S)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: HRRQSMOCAJBZAY-KAVNDROISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested against HIV-1 reverse transcriptase (HIV-1 RT) with poly(rA)/(dT)12-18 as template and [methyl-3H]-dTTP as competing substrate
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 539.32, ALogP 1.21, HBA 11, HBD 5, PSA 235.37, QED 0.1
Compound (SMILES): C=CCN/C(N)=N\CCCC(N)C(C)=O
InChIKey: SQSAXRFSMUPPDO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested for binding affinity against neuronal nitric oxide synthase(nNOS)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 212.3, ALogP -0.23, HBA 3, HBD 3, PSA 93.5, QED 0.24
Compound (SMILES): COP(=O)(CNC(=O)[C@H](C)NC(=O)CC[C@H](N)C(=O)O)NCCCNCCCCN
InChIKey: FPNATJMUGNUIJV-IZGNHLFCSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibition of Glutathionylspermidine synthetase. Values from different publications.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 452.49, ALogP -1.1, HBA 8, HBD 7, PSA 197.9, QED 0.1
Compound (SMILES): Cc1ccc(O)c(C(=O)O)c1
InChIKey: DLGBEGBHXSAQOC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 152.15, ALogP 1.4, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2P(=O)(O)CNC(=O)[C@H](C)NC(C)=O)cc1
InChIKey: JTMWSNPYQXYJTA-XIJCICFPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: The compound was evaluated for its binding affinity against Human Cyclophilin hCyp-18 Peptidyl-prolyl isomerase
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 615.62, ALogP 1.32, HBA 7, HBD 5, PSA 183.24, QED 0.16
Compound (SMILES): C[C@@H](NP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UGGHNDGDVCUWQX-RITPCOANSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound was evaluated for the inhibition of Angiotensin I converting enzyme
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 266.19, ALogP -0.87, HBA 3, HBD 4, PSA 127.17, QED 0.49
Compound (SMILES): O=C1C(O)C(O)CC(O)(C(=O)O)C1F
InChIKey: FACFTCCQYFIKAF-UHFFFAOYSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P05194
Assay: Tested for the binding affinity against dehydroquinase
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 208.14, ALogP -2.17, HBA 5, HBD 4, PSA 115.06, QED 0.39
Compound (SMILES): Cc1nc(/N=N/c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: DIMZYCRRNRYPOZ-VHEBQXMUSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1) at 1 uM, expressed in Xenopus oocytes
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.27, ALogP 2.29, HBA 9, HBD 7, PSA 256.73, QED 0.13
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C(\F)P(=O)(O)O)c2n1
InChIKey: AEMSKSDTIXCPHB-BJMVGYQFSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against human erythrocytic purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 365.26, ALogP 1.61, HBA 7, HBD 4, PSA 147.38, QED 0.51
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C/P(=O)(O)O)c2n1
InChIKey: ZIHFEHLASQGCRW-AATRIKPKSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against human erythrocytic purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 347.27, ALogP 1.31, HBA 7, HBD 4, PSA 147.38, QED 0.52
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3CC(F)(F)P(=O)(O)O)c2n1
InChIKey: INZHBYAJWMYEDY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against human erythrocytic purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.27, ALogP 1.48, HBA 7, HBD 4, PSA 147.38, QED 0.48
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3C(F)C(F)(F)P(=O)(O)O)c2n1
InChIKey: CRQHLFRDYLIVLG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against human erythrocytic purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 403.26, ALogP 1.94, HBA 7, HBD 4, PSA 147.38, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NP(=O)(O)O)C(=O)O
InChIKey: CLIMBNUVYUXMGO-IMJSIDKUSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 240.15, ALogP -1.35, HBA 3, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: MXKIKFUSDCQISH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.55, ALogP 3.9, HBA 5, HBD 0, PSA 49.16, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C(C)=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: KKOJXBFXJLMVQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.55, ALogP 3.11, HBA 5, HBD 0, PSA 40.95, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C)S(C)(=O)=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: ZMOLQEXRXSEFTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.55, ALogP 1.75, HBA 6, HBD 0, PSA 58.02, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCC3)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: MGMAOCQBXYAIAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.57, ALogP 2.59, HBA 6, HBD 0, PSA 58.02, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CNC(C)=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: PLPOGJIKANYFBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 356.47, ALogP 1.99, HBA 5, HBD 1, PSA 49.74, QED 0.86
Compound (SMILES): CNC(=O)c1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: GTZNVYAEUSSGEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.5, ALogP 2.49, HBA 5, HBD 1, PSA 49.74, QED 0.85
Compound (SMILES): CC(C)NC(=O)c1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: OZJFEUXVMAYQLY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 398.55, ALogP 3.27, HBA 5, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(CN2CCN(c3ccccc3OC)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: DEWJIXZONPLATG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 1.72, HBA 5, HBD 1, PSA 49.74, QED 0.9
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCCC3)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: PXZPBPKYRSLIMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 480.65, ALogP 3.76, HBA 6, HBD 0, PSA 58.02, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCC3)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: CRMFEDHJPJAJEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.63, ALogP 3.37, HBA 6, HBD 0, PSA 58.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(Cc3ccccc3)C(=O)c3ccccc3)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: YCDOGOMJQBACDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 508.67, ALogP 5.2, HBA 5, HBD 0, PSA 40.95, QED 0.31
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: BEYGWECEWJCQAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 425.57, ALogP 4.29, HBA 5, HBD 0, PSA 49.16, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc(CN3CCCCC3=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: JMWDVUGNJUZUEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.56, ALogP 2.91, HBA 5, HBD 0, PSA 40.95, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: SGOMBUWANDMHJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.61, ALogP 2.53, HBA 6, HBD 0, PSA 58.02, QED 0.64
Compound (SMILES): CCCCS(=O)(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: KJANUHNOILADIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 476.69, ALogP 3.7, HBA 6, HBD 0, PSA 58.02, QED 0.5
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN)c2)CC1.O=C(O)CCC(=O)O
InChIKey: WJHRFTWKCAXOIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.48, ALogP 3.25, HBA 4, HBD 1, PSA 41.73, QED 0.88
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)S(C)(=O)=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: HNOYPGFLUIHBPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 434.61, ALogP 2.53, HBA 6, HBD 0, PSA 58.02, QED 0.64
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: VEHQPMITEYDLOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.6, ALogP 4.68, HBA 5, HBD 0, PSA 49.16, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(CN3CCCCC3=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: APBZGTCZIVSRAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.62, ALogP 3.69, HBA 5, HBD 0, PSA 40.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(Cc3ccccc3)C(C)=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: PMUUNMJQLHVGEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 446.6, ALogP 3.9, HBA 5, HBD 0, PSA 40.95, QED 0.53
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C(C)C)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: FCAOBWKOUZTRRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 454.66, ALogP 4.53, HBA 5, HBD 0, PSA 40.95, QED 0.56
Compound (SMILES): CCCCC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: VMYOGWDPCQRXGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.58, ALogP 3.5, HBA 5, HBD 0, PSA 40.95, QED 0.63
Compound (SMILES): CCCCC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: FRWAFVAOJRLBAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.63, ALogP 4.28, HBA 5, HBD 0, PSA 40.95, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C)C(C)=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: YAHJYFIKWCCBLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.5, ALogP 2.33, HBA 5, HBD 0, PSA 40.95, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: HQKVKAXMWHPLPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.66, ALogP 3.3, HBA 6, HBD 0, PSA 58.02, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)C(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: PXILWZJVXHFFTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 426.61, ALogP 3.75, HBA 5, HBD 0, PSA 40.95, QED 0.64
Compound (SMILES): CCCCS(=O)(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: ZPNFRIUEGZMXEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 448.63, ALogP 2.92, HBA 6, HBD 0, PSA 58.02, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: TZANKNYGUYSYIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.49, ALogP 3.12, HBA 5, HBD 0, PSA 49.16, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCC3)s2)CC1.O=C(O)CCC(=O)O
InChIKey: LUPHZHAIMACZFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 427.61, ALogP 4.48, HBA 5, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: GTLMJERAQSGCIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 411.55, ALogP 3.9, HBA 5, HBD 0, PSA 49.16, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCOCC3)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: YDQIWOGOFHLYTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.6, ALogP 2.22, HBA 7, HBD 0, PSA 67.25, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C3CCCCC3)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: KECJGCJGAFDTGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.72, ALogP 5.45, HBA 5, HBD 0, PSA 40.95, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C3CCCCC3)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: YJLNTMJJJHHBIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 466.67, ALogP 4.67, HBA 5, HBD 0, PSA 40.95, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CCCC3=O)c2)CC1.O=C(O)CCC(=O)O
InChIKey: IPFHHEWOJWIIGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.57, ALogP 3.84, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNc3cc(=O)n(C)c(=O)n3C)c2)CC1.O=C(O)CCC(=O)O
InChIKey: TZQYAWNMBNTUKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.61, ALogP 2.81, HBA 8, HBD 1, PSA 71.74, QED 0.54
Compound (SMILES): CC1CC(=O)N(Cc2cccc(CN3CCN(c4ccccc4OC(C)C)CC3)c2)C(=O)C1.O=C(O)CCC(=O)O
InChIKey: JWRIOTRCMXABIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.6, ALogP 4.08, HBA 5, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1.O=C(O)CCC(=O)O
InChIKey: VAIZRFKMPLOLFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.59, ALogP 4.59, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): CC(=O)N(C)Cc1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1.O=C(O)CCC(=O)O
InChIKey: IRUXEUDOFDWIHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.55, ALogP 3.77, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNS(C)(=O)=O)c2)CC1.O=C(O)CCC(=O)O
InChIKey: FKWJCBNFONBCFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 417.58, ALogP 2.85, HBA 5, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): CC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: JDBYNMFTCJUDPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.55, ALogP 3.11, HBA 5, HBD 0, PSA 40.95, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: ZEVVBSGXWYOSDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 397.52, ALogP 3.51, HBA 5, HBD 0, PSA 49.16, QED 0.75
Compound (SMILES): CC(=O)NCc1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1.O=C(O)CCC(=O)O
InChIKey: LZZKXMMWLWVQQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.52, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=C(O)CCC(=O)O.O=C1CCCCN1Cc1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1
InChIKey: PMPLOSPNQINPEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.56, ALogP 4.33, HBA 5, HBD 0, PSA 39.93, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CCC3=O)c2)CC1.O=C(O)CCC(=O)O
InChIKey: YTMJDJROLNAKEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 421.54, ALogP 3.45, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccc(C(O)c3ccccc3)cc2)CC1.O=C(O)CCC(=O)O
InChIKey: DGNJAISOHVBCBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.51, ALogP 4.4, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNC(=O)c3ccccc3)c2)CC1.O=C(O)CCC(=O)O
InChIKey: HRAFWGNTNREJJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.59, ALogP 4.73, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.N
InChIKey: YBUZQVAUIARFJZ-UNOMMWNGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity for Cholecystokinin type A receptor using [125I]BH-CCK-8 in rat pancreatic tissue
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCS(=O)(=O)O.Cc1nc(N)nc(N)c1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: RMRYPYYYERVDDJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of mammalian dihydrofolate reductase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 301.39, ALogP 2.1, HBA 5, HBD 3, PSA 106.92, QED 0.78
Compound (SMILES): O=C(CCCP(=O)(O)O)CP(=O)(O)O
InChIKey: FKDNMNYXYZDBDH-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 246.09, ALogP -0.31, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(CP(=O)(O)O)NCC(F)(F)P(=O)(O)O
InChIKey: MSSGAHWWXPVCDV-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.06, ALogP -0.95, HBA 3, HBD 5, PSA 144.16, QED 0.41
Compound (SMILES): O=P(O)(O)CCCCC(F)(F)P(=O)(O)O
InChIKey: OHCZANAFGXTRRT-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.09, ALogP 1.1, HBA 2, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): O=C(CCP(=O)(O)O)CP(=O)(O)O
InChIKey: HUJKCXIKIRQTTB-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 232.06, ALogP -0.7, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): O=C(CCC(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
InChIKey: SLMGDRCLTBPHDM-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.05, ALogP 0.88, HBA 3, HBD 4, PSA 132.13, QED 0.42
Compound (SMILES): O=C(CCP(=O)(O)O)C(F)(F)P(=O)(O)O
InChIKey: YCUHETOKJDARRG-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.05, ALogP -0.11, HBA 3, HBD 4, PSA 132.13, QED 0.51
Compound (SMILES): O=C(CCCP(=O)(O)O)C(F)(F)P(=O)(O)O
InChIKey: MURVHNBCCLCYJL-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 282.07, ALogP 0.28, HBA 3, HBD 4, PSA 132.13, QED 0.51
Compound (SMILES): O=S(=O)(O)Oc1cc2c(c(OS(=O)(=O)O)c1)C[C@@H](OS(=O)(=O)O)[C@H](c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)O2
InChIKey: DUBGYLQUPCECLW-CABCVRRESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Equilibrium dissociation constant of factor Xa inhibition
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 690.59, ALogP -0.72, HBA 16, HBD 5, PSA 327.23, QED 0.18
Compound (SMILES): O=C(CCc1ccc(C(F)(F)P(=O)(O)O)cc1)Nc1cc(NC(=O)CCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc(C(=O)NCc2ccc(C(=O)O)cc2)c1
InChIKey: ANHVGHDWGXUCMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity towards the binding site in PTP1B enzyme
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 809.6, ALogP 5.91, HBA 6, HBD 8, PSA 239.66, QED 0.05
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: VHKBLEYUHBIBNR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B).
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 388.15, ALogP 3.29, HBA 2, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: SRHSAABKYJDBDV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B).
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 470.29, ALogP 4.71, HBA 2, HBD 4, PSA 115.06, QED 0.24
Compound (SMILES): O=c1nc(NO)c(CO)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: DJERGEPPASPBDG-XLPZGREQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.22, ALogP -1.71, HBA 10, HBD 6, PSA 183.6, QED 0.25
Compound (SMILES): O=c1nc(NO)c(I)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: PQKOSAZYYLHUND-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 449.09, ALogP -0.59, HBA 9, HBD 5, PSA 163.37, QED 0.22
Compound (SMILES): O=c1nc(NO)c(F)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: NLJQYFRLORVALI-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.19, ALogP -1.06, HBA 9, HBD 5, PSA 163.37, QED 0.33
Compound (SMILES): O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: YKOWBJJOJNGCAD-SHYZEUOFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.2, ALogP -1.2, HBA 9, HBD 5, PSA 163.37, QED 0.33
Compound (SMILES): O=P(O)(O)COc1ccc(Cc2ccc(O)cc2)cc1
InChIKey: XKGAUPIIDJVABF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound was evaluated for the inhibition constant against Protein-tyrosine phosphatase (PTP1B )
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 294.24, ALogP 2.5, HBA 3, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=c1nc(NO)c(Br)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: HUIOYHFHCHKBGF-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 402.09, ALogP -0.44, HBA 9, HBD 5, PSA 163.37, QED 0.32
Compound (SMILES): O=c1nc(NO)c(Cl)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: LPQTXABYZTYBDH-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 357.64, ALogP -0.54, HBA 9, HBD 5, PSA 163.37, QED 0.34
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(SCCCC(=O)O)c1O
InChIKey: XWBXRICFTFJDSS-BJMVGYQFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 336.37, ALogP 1.75, HBA 6, HBD 3, PSA 133.64, QED 0.28
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(SCCC(=O)O)c1O
InChIKey: RLAMUHBEMHXALX-RUDMXATFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 ErbB2 receptor
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 322.34, ALogP 1.36, HBA 6, HBD 3, PSA 133.64, QED 0.39
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(SCC(=O)O)c1O
InChIKey: PMVJTDWQYNWPQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 290.3, ALogP 2.01, HBA 6, HBD 2, PSA 114.34, QED 0.63
Compound (SMILES): O=S(=O)(O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCCc1ccccc1O
InChIKey: LTASSSZRCFJZNZ-DTZQCDIJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Inhibitory activity against myo-inositol-1-phosphatase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.43, ALogP 0.8, HBA 7, HBD 4, PSA 133.52, QED 0.39
Compound (SMILES): CP(=O)(O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCCc1ccccc1O
InChIKey: YWNXGJAHEXGBII-MWQQHZPXSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Inhibitory activity against myo-inositol-1-phosphatase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 374.37, ALogP 1.82, HBA 6, HBD 4, PSA 116.45, QED 0.41
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCc1ccccc1
InChIKey: FPKAHDSARSNKOQ-KBUPBQIOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Inhibitory activity against myo-inositol-1-phosphatase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.32, ALogP 1, HBA 5, HBD 4, PSA 116.45, QED 0.43
Compound (SMILES): CC(C)OP(=O)(O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCCc1ccccc1O
InChIKey: ZIZUULAERLBYND-NXWXRZEISA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Inhibitory activity against myo-inositol-1-phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.42, ALogP 2.53, HBA 7, HBD 4, PSA 125.68, QED 0.34
Compound (SMILES): O=P(O)(O)OC1C(O)C(O)C(OP(O)(O)=S)C(OP(O)(O)=S)C1O
InChIKey: OEKHZIJBKVQWQC-UHFFFAOYSA-N
Target: Inositol polyphosphate-5-phosphatase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14642
Assay: The compound was evaluated for inhibition of Inositol-1,4,5-trisphosphate 5-phosphatase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.23, ALogP -3.25, HBA 9, HBD 9, PSA 226.83, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
InChIKey: ZVDMTWWOKZXJOE-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.58, ALogP 1.45, HBA 5, HBD 4, PSA 128.38, QED 0.31
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)O)CC2)c1
InChIKey: SDOWUAKIKFBMQP-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 570.16 nM (pChEMBL 6.239999771118164)
Descriptors: MW 508.6, ALogP 2.34, HBA 5, HBD 4, PSA 153.65, QED 0.27
Compound (SMILES): O=C1CCCCC1CCCCO[C@@H]1C[C@H](O)C[C@@H](O)[C@H]1OS(=O)(=O)O
InChIKey: MBWDRDPUGNFBSI-LDYWFRNHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Inhibitory activity against myo-inositol-1-phosphatase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 380.46, ALogP 1, HBA 7, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c1
InChIKey: UEBUXFJINJUMIY-RRPNLBNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 556.64, ALogP 3.05, HBA 5, HBD 4, PSA 153.65, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C=C2C(=O)O)c1
InChIKey: XTBXNIPLQUKJMI-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 554.63, ALogP 3.48, HBA 5, HBD 4, PSA 153.65, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)O)C2)c1
InChIKey: TVGVPLHQLCBZRF-GMAHTHKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.6, ALogP 2.34, HBA 5, HBD 4, PSA 153.65, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1
InChIKey: GNANSBQAIRJZPA-XZOQPEGZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.6, ALogP 2.48, HBA 5, HBD 4, PSA 153.65, QED 0.27
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCCc1ccccc1O
InChIKey: YLXWTXSRJBYSRK-DTZQCDIJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Inhibitory activity against myo-inositol-1-phosphatase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.34, ALogP 1.09, HBA 6, HBD 5, PSA 136.68, QED 0.34
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)O)C2)c(C(C)C)c1
InChIKey: APYYAMRNTXCSIO-HOFKKMOUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 7294.58 nM (pChEMBL 5.139999866485596)
Descriptors: MW 584.78, ALogP 4.55, HBA 5, HBD 4, PSA 153.65, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)C(=O)O)c1
InChIKey: VWUNEAJNLUDBIX-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 29991.63 nM (pChEMBL 4.519999980926514)
Descriptors: MW 425.47, ALogP 1.67, HBA 5, HBD 4, PSA 150.41, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)O)c1
InChIKey: MGJWAWMDSFPXHX-VXKWHMMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 2897.34 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.57, ALogP 2.09, HBA 5, HBD 4, PSA 153.65, QED 0.28
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC(C(=O)O)=Cc3ccccc32)c1
InChIKey: SIIOVSIYCFQWOC-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 34994.52 nM (pChEMBL 4.460000038146973)
Descriptors: MW 554.63, ALogP 3.53, HBA 5, HBD 4, PSA 153.65, QED 0.19
Compound (SMILES): NC(N)c1ccc(CC(=O)C(=O)O)cc1
InChIKey: XIXQDSMTOHMZRU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding Affinity to Thrombin
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 208.22, ALogP -0.2, HBA 4, HBD 3, PSA 106.41, QED 0.47
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)O)O[C@H]1C(=O)NCCc1ccccc1
InChIKey: IKLAVZZIBRWGTC-NWANDNLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.39, ALogP -1.23, HBA 6, HBD 5, PSA 133.91, QED 0.41
Compound (SMILES): CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: CHIXWEQVFWGQTK-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 301.34, ALogP -1.72, HBA 6, HBD 4, PSA 125.12, QED 0.45
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)O)O[C@H]1C(=O)N(C)C
InChIKey: FCRHVUVHCDLHGO-NBEYISGCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.29, ALogP -2.5, HBA 6, HBD 4, PSA 125.12, QED 0.42
Compound (SMILES): CC(=O)N[C@@H]1[C@H](N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO
InChIKey: BSRIIAAKUJTNQY-QDXMNTATSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 292.29, ALogP -3.87, HBA 8, HBD 7, PSA 165.5, QED 0.25