lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N(C)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIKey: KCNFJCRMUHVBER-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.53, ALogP 2.93, HBA 6, HBD 0, PSA 89.77, QED 0.69
Compound (SMILES): CCOc1cc2c(N3CCN(/C(S)=N\Cc4ccccc4)CC3)ncnc2cc1OC
InChIKey: KIPNTFREYBTTKV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.57, ALogP 3.65, HBA 6, HBD 1, PSA 63.08, QED 0.36
Compound (SMILES): CCOc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC
InChIKey: JGKOYPCMHIRHNF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.57, ALogP 5.18, HBA 7, HBD 1, PSA 89.05, QED 0.37
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OC(C)(C)O2)c1c2ccccc2nc2ccccc12
InChIKey: GTLRAUMURPBKNZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 399.45, ALogP 5.2, HBA 5, HBD 0, PSA 57.65, QED 0.35
Compound (SMILES): COC(=O)C(c1ccc([N+](=O)[O-])cc1)c1c2ccccc2nc2ccccc12
InChIKey: WCIYXANHYASICQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 372.38, ALogP 4.6, HBA 5, HBD 0, PSA 82.33, QED 0.23
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)C1N=NN=N1.[Na+]
InChIKey: CGRZVAYEMSCJLI-VBQXHBBFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.42, ALogP 4.07, HBA 7, HBD 3, PSA 127.2, QED 0.51
Compound (SMILES): Cc1c(Cc2ccncc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: QXOWCKXRNBDYFR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.07413 nM (pChEMBL 10.130000114440918)
Descriptors: MW 495.58, ALogP 4.07, HBA 5, HBD 2, PSA 101.29, QED 0.35
Compound (SMILES): OC1(CCCc2ccncc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: KEFFMDUPEITWQA-XZWHSSHBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.72, ALogP 5.53, HBA 4, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): Cn1nnc(C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)n1.[Na+]
InChIKey: WPISPSHFOCTDGF-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 456.45, ALogP 2.59, HBA 7, HBD 3, PSA 121.36, QED 0.42
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1c2c(nc3ccccc13)CCCC2
InChIKey: OQUYJGQEHATGLA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.42, ALogP 4.15, HBA 5, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCN
InChIKey: PXGWSMWDCDERPV-QKIQCKDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 382.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 574.81, ALogP 4.26, HBA 5, HBD 4, PSA 107.69, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: YDVWNTXBGIEREW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.57, ALogP 5.18, HBA 7, HBD 1, PSA 89.05, QED 0.37
Compound (SMILES): CCCCCCCC[C@@H](SCCCCCC)C(=O)Nc1c(SC)cc[n+](C)c1SC
InChIKey: JBWAGZKZUMOLQZ-OAQYLSRUSA-O
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.82, ALogP 7.33, HBA 4, HBD 1, PSA 32.98, QED 0.15
Compound (SMILES): CCCCCCCC[C@H](SCCCCCC)C(=O)Nc1c(SC)cc[n+](C)c1SC
InChIKey: JBWAGZKZUMOLQZ-NRFANRHFSA-O
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.82, ALogP 7.33, HBA 4, HBD 1, PSA 32.98, QED 0.15
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)c2nnn[nH]2)C(=O)O)cc1)[C@H]1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: MRHTTZIPPWKMML-USZFVNFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibitory activity against thymidylate synthase of L1210 cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 655.67, ALogP 1.97, HBA 11, HBD 6, PSA 236.51, QED 0.11
Compound (SMILES): CCOC(=O)C(CC(C)C)NC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: AGWINCPCXUTIHM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity for human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 691.73, ALogP 5.56, HBA 12, HBD 1, PSA 146.31, QED 0.21
Compound (SMILES): COc1ccc(C2(OC(=O)N[C@@H](C)c3cccc4ccccc34)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: FFJYBEOEJYDRNP-JDRJKRQWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity for human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 703.74, ALogP 7.5, HBA 10, HBD 1, PSA 120.01, QED 0.14
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1csnn1
InChIKey: KMLVXUITTLDAQL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 517.95, ALogP 3.33, HBA 9, HBD 2, PSA 114.69, QED 0.35
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cccc(Cl)c1
InChIKey: VWAJDWSLISCZOZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 468.29, ALogP 3.47, HBA 6, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): Cc1[nH]c2ccc(CCC(=O)O)cc2c1Cc1ccncc1
InChIKey: AOOOAFRVIKPTRE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.35, ALogP 3.48, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(O)CCc1ccc2c(c1)c(Cc1ccncc1)cn2CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: UIUFCUWHIMSZEG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 481.55, ALogP 3.76, HBA 5, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZMIWCRUPNJJWPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.62, ALogP 3.66, HBA 5, HBD 2, PSA 106.03, QED 0.39
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C(C)C)no2)N3C)cc1
InChIKey: NNUGMIGHMIYPID-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 324.47, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MEYJHCDQLNCWOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.87, ALogP 1.84, HBA 3, HBD 2, PSA 93.14, QED 0.81
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QIVBGTPLAHYGEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.59, ALogP 4.31, HBA 3, HBD 2, PSA 93.14, QED 0.5
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@@H]1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: DJBPYPCKXOFYII-RMTZWNOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibitory activity against thymidylate synthase of L1210 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 631.64, ALogP 2.17, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIKey: FCPVYOBCFFNJFS-LQDWTQKMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta-lactamase incubated for 10 mins followed by nitrocefin substrate challenge and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1CCCC1(O)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: RPFXOBKYZGYLDY-IGYGKHONSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.74, ALogP 5.83, HBA 4, HBD 2, PSA 64.01, QED 0.41
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1
InChIKey: PFQISMRUXMIYPF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1nn[nH]n1)C(C)C
InChIKey: HRGQXBUHQFDLOQ-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 741.97, ALogP 4.09, HBA 10, HBD 4, PSA 180.89, QED 0.13
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC/N=C(/N)S)C(C)C
InChIKey: UTDNEDPOQXEAHA-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 762.07, ALogP 4.62, HBA 8, HBD 5, PSA 164.81, QED 0.04
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIKey: ORRFUYVNMZSYIC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.55, ALogP 2.98, HBA 8, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: BXBNADAPIHHXJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.27, ALogP 2.04, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: DJBPYPCKXOFYII-USZFVNFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibitory activity against thymidylate synthase of L1210 cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 631.64, ALogP 2.17, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)c2nnn[nH]2)C(=O)O)cc1)[C@@H]1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: MRHTTZIPPWKMML-RMTZWNOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibitory activity against thymidylate synthase of L1210 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 655.67, ALogP 1.97, HBA 11, HBD 6, PSA 236.51, QED 0.11
Compound (SMILES): CCc1cc(C2C(c3ccc(C)cc3)CC3CCC2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CCc1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: ZJSJRAMPYCUPKH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 330.86, ALogP 4.62, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2ccno2)N3C)cc1
InChIKey: LLTFLCBWDZIXGL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 282.39, ALogP 3.72, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1c[nH]cn1
InChIKey: SSBAZMONKGIDAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 499.91, ALogP 3.2, HBA 7, HBD 3, PSA 117.59, QED 0.33
Compound (SMILES): CN1C2CCC1C(c1ccno1)C(c1ccc(Cl)cc1)C2
InChIKey: OOCVKMWYXDRARP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 302.8, ALogP 4.06, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): c1ccc2oc(N3CCNCC3)nc2c1
InChIKey: HLKHIJZYKGDCJM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  668 nM (pChEMBL 6.175000190734863)
Descriptors: MW 203.25, ALogP 1.24, HBA 4, HBD 1, PSA 41.3, QED 0.76
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C(C)(C)C)no2)N3C)cc1
InChIKey: OEUNHOYSAHYKJP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.5, ALogP 5.01, HBA 3, HBD 0, PSA 29.27, QED 0.77
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NNUPFNNJFWVSBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.5, ALogP 1.8, HBA 5, HBD 2, PSA 106.03, QED 0.66
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1
InChIKey: GKIQZNZPTBCQET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.85, ALogP 2.81, HBA 6, HBD 2, PSA 88.91, QED 0.57
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1ncc[nH]1
InChIKey: AUEBHBOXGGTNCG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 499.91, ALogP 3.2, HBA 7, HBD 3, PSA 117.59, QED 0.33
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2
InChIKey: JMZOMFYRADAWOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.35, ALogP 2.4, HBA 10, HBD 0, PSA 107.98, QED 0.67
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MPDOEEUDZFLCDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.68, ALogP 4.78, HBA 5, HBD 2, PSA 106.03, QED 0.35
Compound (SMILES): Cc1c[n+]([O-])cc(C)c1CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: TXQHCNQOCZKODH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 601.44, ALogP 6.83, HBA 4, HBD 1, PSA 65.63, QED 0.17
Compound (SMILES): CC(O)c1c[n+]([O-])ccc1CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: YYRKCTWXRHKWET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 617.44, ALogP 6.26, HBA 5, HBD 2, PSA 85.86, QED 0.16
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)c(CO)c1
InChIKey: AGEAXLPBKHYYJE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 603.41, ALogP 5.7, HBA 5, HBD 2, PSA 85.86, QED 0.18
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIKey: AQRXDPFOYJSPMP-QFIPXVFZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: The compound was evaluated for its binding affinity against PAF receptor in rabbit platelet
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 458.58, ALogP 3.39, HBA 7, HBD 0, PSA 94.39, QED 0.46
Compound (SMILES): Cc1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: WLNOBDJFKJQIMO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 316.83, ALogP 4.37, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc[nH]n2)C(=O)O)cc1)[C@H]1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: FIZXILPZWMCMSD-ZCYQVOJMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibitory activity against thymidylate synthase of L1210 cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 603.66, ALogP 2.33, HBA 10, HBD 4, PSA 191.36, QED 0.18
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: INTPTKHSGKBHHW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 > 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 485.54, ALogP 4.79, HBA 7, HBD 1, PSA 89.05, QED 0.42
Compound (SMILES): CC(=O)c1c[n+]([O-])ccc1CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: MRMYLNGCVNQSLI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 615.42, ALogP 6.41, HBA 5, HBD 1, PSA 82.7, QED 0.12
Compound (SMILES): COc1cc(CCN)c2c(c1OC)OCC2
InChIKey: GGGQVCBWGWDHMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to displace [3H]ketanserin from rat cortical homogenate 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.27, ALogP 1.14, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1c2c(c(CCN)c3c1OCC3)CCO2
InChIKey: NZPLNCQAEYLYII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 235.28, ALogP 1.07, HBA 4, HBD 1, PSA 53.71, QED 0.85
Compound (SMILES): CCOc1c(OC)cc(CCN)cc1OC
InChIKey: RHOGRSKNWDNCDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to displace [3H]ketanserin from rat cortical homogenate 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): CNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: OFDMTNIWJSEJHX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity for human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 563.56, ALogP 4.21, HBA 10, HBD 1, PSA 120.01, QED 0.38
Compound (SMILES): CCOC(=O)CNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: CJWHCEUECPKIGE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity for human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 635.62, ALogP 4.15, HBA 12, HBD 1, PSA 146.31, QED 0.29
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIKey: CVWGLGUGOFBKHX-CQHWALQYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 901.04, ALogP 1.25, HBA 10, HBD 7, PSA 259.58, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UIIPQHGTWPWAEA-BERNIFFBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity towards porcine kidney renin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 816.02, ALogP 0.94, HBA 9, HBD 9, PSA 249.53, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(O)C[C@H](C(N)=O)C(C)C
InChIKey: GGUNSWZCUSEKTM-KWIIOUDCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 868.05, ALogP 1.94, HBA 10, HBD 7, PSA 250.71, QED 0.06
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2ccc3cc(C(F)(F)P(=O)(O)O)ccc3c2)c1
InChIKey: UAJLGPWMTHKWBD-IYBDPMFKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 630.01, ALogP 4.75, HBA 6, HBD 4, PSA 153.11, QED 0.27
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1cc[nH]n1
InChIKey: KZTYBUJCPCENSM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 499.91, ALogP 3.2, HBA 7, HBD 3, PSA 117.59, QED 0.33
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1cc(Cl)sc1Cl)C2
InChIKey: PLRBHFBQZSOOQV-FKVYCNEKSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.29, ALogP 3.47, HBA 4, HBD 2, PSA 89.65, QED 0.48
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(F)cc1[C@@H]1C/C(=N\N=C(N)N)c2c(C)ccnc2C1
InChIKey: RSOZXFHMJJXYKO-APKQPWHZSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.39, ALogP 2.55, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): CCc1c[n+]([O-])ccc1CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: MPNBSKGQXGGEAA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 601.44, ALogP 6.77, HBA 4, HBD 1, PSA 65.63, QED 0.16
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)NC(CCC(=O)O)c2nnn[nH]2)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: MRHTTZIPPWKMML-QWJQGLKASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibitory activity against thymidylate synthase of L1210 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 655.67, ALogP 1.97, HBA 11, HBD 6, PSA 236.51, QED 0.11
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: DJBPYPCKXOFYII-QWJQGLKASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibitory activity against thymidylate synthase of L1210 cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 631.64, ALogP 2.17, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1ccnc1
InChIKey: QUHSAKGYUHNBMV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 499.91, ALogP 3, HBA 8, HBD 2, PSA 106.73, QED 0.37
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UEANEESEJYYGGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 480.65, ALogP 3.89, HBA 3, HBD 2, PSA 93.14, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC(=O)c2ccc3cc(C(F)(F)P(=O)(O)O)ccc3c2)cc1[N+](=O)[O-]
InChIKey: LQTAVKYNOBKLNK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 726.78, ALogP 8.95, HBA 7, HBD 3, PSA 173.14, QED 0.04
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc3cc(C(F)(F)P(=O)(O)O)ccc3c2)cc1
InChIKey: CJTKKTLHRLVLHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 610.62, ALogP 6.26, HBA 5, HBD 4, PSA 149.87, QED 0.12
Compound (SMILES): COc1cccc(/C=N/N=C(N)N)c1OCc1ccccc1
InChIKey: FUTHXZPXZNIIJM-VXLYETTFSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.35, ALogP 1.88, HBA 4, HBD 2, PSA 95.22, QED 0.48
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1cc(Cl)sc1Cl)C2
InChIKey: PLRBHFBQZSOOQV-NHHJUGSQSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 368.29, ALogP 3.47, HBA 4, HBD 2, PSA 89.65, QED 0.48
Compound (SMILES): O=C(O)c1cc(/N=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-MRCUWXFGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2ccc3cc(C(F)(F)P(=O)(O)O)ccc3c2)c1
InChIKey: WIEZGTQLJUXBMO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 650, ALogP 4.93, HBA 6, HBD 4, PSA 153.11, QED 0.21
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
InChIKey: LMUPFUZBFXFBCX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 379.28, ALogP 1.76, HBA 4, HBD 3, PSA 120.77, QED 0.7
Compound (SMILES): O=C(NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
InChIKey: MSXBEHMIQSWMCH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 622.93, ALogP 3.78, HBA 6, HBD 5, PSA 170.1, QED 0.2
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: WTMZVIILZZXXFO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 501.89, ALogP 1.79, HBA 10, HBD 2, PSA 132.51, QED 0.35
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cnnn1
InChIKey: BTYUOAOPWXAIHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 467.44, ALogP 1.13, HBA 10, HBD 2, PSA 132.51, QED 0.37
Compound (SMILES): Cc1cc(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc[n+]1[O-]
InChIKey: MOHJWHDAZYJUDJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 587.41, ALogP 6.52, HBA 4, HBD 1, PSA 65.63, QED 0.18
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCc2ccccc2)C1
InChIKey: WQPYOTZEECMDDI-PKTZIBPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.96, ALogP 5.33, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CC(C)CN1CC(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O
InChIKey: PXXQXBNYVWENDC-KEKNWZKVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 465.55, ALogP 2.47, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): COc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: IQTDFYABHHIWBX-JYFUHLDJSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.82, ALogP 2.45, HBA 4, HBD 2, PSA 98.88, QED 0.51
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)Oc2ccccc2)C1
InChIKey: IKQCRXDMGMJMFY-QNSVNVJESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 329.83, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cncn1
InChIKey: HBYFSEDQMHZTES-LEWJYISDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 432.53, ALogP 1.83, HBA 6, HBD 2, PSA 106.14, QED 0.56
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(F)cc1[C@H]1C/C(=N\N=C(N)N)c2c(C)ccnc2C1
InChIKey: RSOZXFHMJJXYKO-SKBBGPQGSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.39, ALogP 2.55, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc[nH]n2)C(=O)O)cc1)[C@@H]1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: FIZXILPZWMCMSD-UKILVPOCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibitory activity against thymidylate synthase of L1210 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 603.66, ALogP 2.33, HBA 10, HBD 4, PSA 191.36, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
InChIKey: YZJCHIWQQASCGY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 441.35, ALogP 3.19, HBA 4, HBD 3, PSA 120.77, QED 0.52
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccccc1Cl)C2
InChIKey: OESBGIRPAGRZQF-WBCFSKHQSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.82, ALogP 2.75, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1ccccc1Cl)C2
InChIKey: OESBGIRPAGRZQF-ZESYEKKOSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.82, ALogP 2.75, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
InChIKey: DCYOPQUMFFTNAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 455.38, ALogP 3.33, HBA 4, HBD 3, PSA 120.77, QED 0.49
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNC(=O)OCc1ccccc1)C(C)C
InChIKey: XHJSLERNCSBSSN-ZSDKEGLESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 837.11, ALogP 6.31, HBA 9, HBD 4, PSA 164.76, QED 0.07
Compound (SMILES): COC(=O)/C=C/[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: PYSPNZYJFHNGTR-FFAUQURTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 293.79, ALogP 3.1, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIKey: GNZXFSYYCDEGJN-LEWJYISDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 466.97, ALogP 2.49, HBA 6, HBD 2, PSA 106.14, QED 0.53
Compound (SMILES): O=C(O)CC[C@H](CP(=O)(O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: SGRJLTOOQLQDRH-HTQZYQBOSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory activity against expressed rat Glutamate carboxypeptidase II, using a substrate concentration of 5 uM
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 354.25, ALogP 0.39, HBA 5, HBD 5, PSA 186.5, QED 0.31
Compound (SMILES): COc1ccc(C2Oc3ccccc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: BVWMDHAJHGNBDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(F)cc(Br)c1)Oc1ccccc1-3
InChIKey: YFNBIUHMEJNYNB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.35, ALogP 7.34, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(Cl)cc(Cl)c1)Oc1ccccc1-3
InChIKey: DTIMQMAYRMJPRM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CS)C(=O)O)C(=O)O
InChIKey: YSSXJYWVWWFWMY-WHFBIAKZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 294.29, ALogP -1.01, HBA 5, HBD 6, PSA 153.03, QED 0.31
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)O)C1
InChIKey: QEBZNCBTDUQTGK-WCQYABFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 3008 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.76, ALogP 2.85, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: ONVQNICZEDGKRG-XETRGNPWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 416.99, ALogP 5.07, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)Nc2ccccc2)C1
InChIKey: NMJUFTXXNHJCGA-VQIMIIECSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.87, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cncn1
InChIKey: ZVYXNXBCWFJVEN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 482.45, ALogP 0.98, HBA 9, HBD 2, PSA 133.67, QED 0.27
Compound (SMILES): O=C(O)C[C@H](NC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIKey: XCABUIRBMDMXAE-IMJSIDKUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory activity against expressed rat Glutamate carboxypeptidase IIusing a substrate concentration of 5 uM
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 292.2, ALogP -1.86, HBA 5, HBD 6, PSA 190.33, QED 0.3
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIKey: VJPYIHFERPFPKO-WHFBIAKZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory activity against expressed rat Glutamate carboxypeptidase IIusing a substrate concentration of 5 uM
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 306.23, ALogP -1.47, HBA 5, HBD 6, PSA 190.33, QED 0.29
Compound (SMILES): Cn1nnc(-c2ccccc2CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)n1
InChIKey: MPLIEAQNAITCJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 515.91, ALogP 2, HBA 10, HBD 2, PSA 132.51, QED 0.35
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccccc4)no2)N3C)cc1
InChIKey: SSEYJTZXHQMBJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 358.49, ALogP 5.38, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: CKAJHWFHHFSCDT-WHFBIAKZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory activity against expressed rat Glutamate carboxypeptidase IIusing a substrate concentration of 5 uM
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 262.22, ALogP -1.78, HBA 5, HBD 5, PSA 167.02, QED 0.34