lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GTYWGUNQAMYZPF-FAJKJHJLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against Oxytocin receptor was determined in rat uterine membrane using radioligand [3H]oxytocin
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 992.19, ALogP -2.55, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): COC(=O)C1C(OC(=O)c2cccc3ccccc23)CC2CCC1N2C
InChIKey: WBVZUODNCPVLSS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.42, ALogP 3.02, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COC(=O)C1C(Cc2ccccc2)CC2CCC1N2C
InChIKey: YHWZJYKIOUHJGH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 273.38, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1
InChIKey: NPGABYHTDVGGJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.97, HBA 4, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: OZUOLBQFMDPMGS-YGPDHOBYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 561.68, ALogP 2.93, HBA 5, HBD 4, PSA 132.63, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: BAERKTIXPZLGLW-MHDHXZMLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 623.75, ALogP 4.11, HBA 5, HBD 4, PSA 132.63, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: NKQUZOWPOCJXRE-VCTRFXNDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.74, ALogP 3.7, HBA 5, HBD 4, PSA 132.63, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)CCc2ccccc21
InChIKey: FPYPWEQDASHKPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 443.93, ALogP 4.15, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: DFPRPTILYYSSFB-XDFJSJKPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 588.82, ALogP 6.25, HBA 6, HBD 3, PSA 82.7, QED 0.19
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: HPNUEYFXCPXUBU-XDFJSJKPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 556.75, ALogP 6.16, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(-c2ccccc2)cc1)Cc1ccccc1
InChIKey: HKUZYWOFHOTSIY-LQJZCPKCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 549.72, ALogP 6.83, HBA 4, HBD 3, PSA 79.46, QED 0.17
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCOCC4)ccc13)OCO2
InChIKey: OYPGCPMXBSZMAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 91350 nM (pChEMBL 4.039999961853027)
Descriptors: MW 442.9, ALogP 3.86, HBA 8, HBD 1, PSA 77.97, QED 0.55
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1
InChIKey: DLSRIJJGQIAZHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 461.87, ALogP 4.61, HBA 9, HBD 1, PSA 111.41, QED 0.44
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
InChIKey: QHIMVPIOWKYPSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.96, ALogP 5.02, HBA 8, HBD 1, PSA 77.97, QED 0.46
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NSQSYMQZJMZXRY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UYKYCBACTCRLLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 456.93, ALogP 4.48, HBA 8, HBD 1, PSA 77.97, QED 0.58
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCc1ccccc1
InChIKey: QKCDTUZNFHKPHM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 632.81, ALogP 6.07, HBA 4, HBD 4, PSA 112.32, QED 0.15
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)Nc1ccccc1
InChIKey: MQMFDMZQRSBORE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 618.78, ALogP 6.39, HBA 4, HBD 4, PSA 112.32, QED 0.16
Compound (SMILES): CC(=O)NCc1ccc(CCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: IDKNCZBMJQJSCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.49, ALogP 3.08, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC[S+]1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC.[I-]
InChIKey: GSMKULASQMUADZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Compound was tested for its ability to displace [3H]- spiperone from D2 binding site in rat striatal membranes
Measurement: Ki = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 359.49, ALogP 0.87, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): O=C1NN(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2)C1c1ccccc1
InChIKey: LMUQHXHWJWQXSD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for its activity to inhibit the binding of [3H]-L-364,718 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 436.31, ALogP 4.85, HBA 2, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Cc2ccccc2)NC(=O)[C@H]1CC(=O)O
InChIKey: QKEXHCTVRMIPST-ZLPBPMGLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 647.77, ALogP 3.55, HBA 6, HBD 5, PSA 169.93, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: QKEXHCTVRMIPST-KHUDPXOFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 647.77, ALogP 3.55, HBA 6, HBD 5, PSA 169.93, QED 0.2
Compound (SMILES): C[C@@H](Oc1ccc2c(c1)OC[C@@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: ZMUMGTCKRJQJMD-VGYIUAJSSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): CC(Oc1ccc2c(c1)OC[C@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: ZMUMGTCKRJQJMD-UPCPLOANSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c2cc1OCCCN1CCOCC1
InChIKey: KUQSYDNKAXSWBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 73820 nM (pChEMBL 4.130000114440918)
Descriptors: MW 472.93, ALogP 3.87, HBA 9, HBD 1, PSA 87.2, QED 0.49
Compound (SMILES): c1ccc(Cc2nc3ccccc3[nH]2)cc1
InChIKey: YTLQFZVCLXFFRK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.26, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): COc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIKey: LBBBBTFBFINDRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.5, ALogP 3.49, HBA 8, HBD 1, PSA 77.97, QED 0.52
Compound (SMILES): COC(=O)[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)C(O)[C@H](N)CCCCN
InChIKey: KTPWMTGCQHSUEQ-ZSQVXAAVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for its inhibitory potency against purified membrane bound rat brain aminopeptidase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 529.62, ALogP 2.24, HBA 9, HBD 5, PSA 186.6, QED 0.1
Compound (SMILES): Cc1cc(OCc2ccc(C(=O)O)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: GNBFANJNSYSQLQ-WZOMIXFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.65, ALogP 3.7, HBA 5, HBD 4, PSA 130.75, QED 0.25
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: ZFMAFQYIPBPWQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CN(C)CCOC(=O)C1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: SIOXJKJAYRUERS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.41, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): CC(=O)NCc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NPEWMGIXJNOZHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.89, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COC(=O)C1C(Cc2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: MSIRAQQSRRBARV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 323.44, ALogP 3.65, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COc1cccc(NC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: VUTUOYUMVJTZAP-FQEVSTJZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.51, ALogP 2.79, HBA 4, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): O=C1NN(C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: DFOIEDQSOJASSS-WOJBJXKFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for its activity to inhibit the binding of [3H]-L-364,718 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 475.92, ALogP 5.93, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): N/C(S)=N/CCC[C@@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-SCSAIBSYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: ITCRYYSSWFKZJM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): Brc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: KPGHQWQRRIVWLW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.16, ALogP 3.9, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): C/C(=N\OC[C@H](O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-ZECSTPGPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor determined as pA2 in guinea pig trachea
Measurement: Kd = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): C=C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-HPMAGDRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against Cathepsin D
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): NCC1C2CCC(C2)C1c1ccccc1
InChIKey: GELSJFZDHVLESJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 201.31, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CCCC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: BSSWNYCCQZRJSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: BOBFJOWTOWSGDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CN(C)CCC1=C(C(c2ccccc2)c2ccccn2)c2ccccc2C1
InChIKey: UFUQREONAQKXQA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.5, ALogP 5.18, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VSDSGLDTMZOJEY-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 471.65, ALogP 5.5, HBA 2, HBD 1, PSA 64.04, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cccc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RXJZFOGOOASTHW-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.54, ALogP 4.2, HBA 2, HBD 1, PSA 64.04, QED 0.48
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RCVSKNCUONHGIW-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.49, ALogP 3.4, HBA 2, HBD 1, PSA 64.04, QED 0.7
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DKXFTIZGHCVIJK-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.44, ALogP 2.89, HBA 2, HBD 1, PSA 64.04, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCC3)C2)cc1
InChIKey: DFJVUELGIACRGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.45, ALogP 4.35, HBA 2, HBD 1, PSA 60.16, QED 0.89
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BDUFWGCACYWXMB-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.51, ALogP 4.25, HBA 2, HBD 1, PSA 64.04, QED 0.52
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: DRLYXDZRLDZVIS-KGGFYZEBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1079.36
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)c1
InChIKey: NRULKSIEDTYWQA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.4, ALogP 2.55, HBA 3, HBD 3, PSA 98.74, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: VUTUOYUMVJTZAP-HXUWFJFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 436.51, ALogP 2.79, HBA 4, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): CC(Oc1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: PCOADGWBOALVHJ-FYYQCFAGSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): CC(Oc1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: PCOADGWBOALVHJ-XSQNJVOOSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): Cc1cc(OCc2ccc(C#N)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: NHCCKEVHSJJHRD-WIZGVZBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.65, ALogP 3.88, HBA 5, HBD 3, PSA 117.24, QED 0.32
Compound (SMILES): O=C(CCl)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: ZOHWUQLZHKWGQT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11490.9 nM (pChEMBL 4.940000057220459)
Descriptors: MW 312.22, ALogP 4.67, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
InChIKey: PRTZELVVYWACOX-LJADHVKFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 706.93, ALogP 4.57, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: KJQYIOYOHBXLEG-ZTTXAYQISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 708.94, ALogP 4.82, HBA 7, HBD 5, PSA 165.75, QED 0.17
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: RPMSJAUJPZIRMH-IIZANFQQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1c(CCC2CCCCC2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: XARBHAVVGPUFRH-DIMJTDRSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.63, ALogP 0.53, HBA 7, HBD 5, PSA 170.61, QED 0.26
Compound (SMILES): NCC1C2CCC(C2)C1c1cccc(Cl)c1
InChIKey: IRNIZNAXVXVLJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): COc1ccc(C2C3CCC(CC3)C2CN(C)C)cc1
InChIKey: LSNHNHXRKOSNAG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 273.42, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CNS(=O)(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: GZQAVBWKRJZVED-DIMJTDRSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.6, ALogP -0.7, HBA 7, HBD 6, PSA 182.64, QED 0.19
Compound (SMILES): CC(C1=C(CCN(C)CCF)Cc2ccccc21)c1ccccn1
InChIKey: YRDKYTTYDOWYLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 324.44, ALogP 4.49, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CN(C)CCOC(=O)C1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: RRBBABSWMAZZDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 322.41, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](O)C1
InChIKey: RLRUUKVEWCZURX-GUBZILKMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 212.29, ALogP 0.1, HBA 3, HBD 2, PSA 66.56, QED 0.68
Compound (SMILES): CC(C1=C(CN(C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: DHRLTOSMTNHHKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CCc2ccccc2)cc1
InChIKey: SCHUZMBDNYLXEL-SJORKVTESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.4, ALogP 1.76, HBA 4, HBD 4, PSA 87.38, QED 0.59
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: WQOWLNLZBGHPDT-RTWAWAEBSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 354.49, ALogP 3.46, HBA 3, HBD 2, PSA 66.56, QED 0.83
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HZJZWALNAVKJIS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.42, ALogP 1.9, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DBUXSRZOBUQIIJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.55, ALogP 4.52, HBA 2, HBD 1, PSA 64.04, QED 0.65
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LJCMDNIZHPWQBZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.55, ALogP 4.18, HBA 2, HBD 1, PSA 64.04, QED 0.61
Compound (SMILES): CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IIBZPBNMVWOFEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 282.3, ALogP 3.56, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MLFUVBHDPGGYTO-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 319.45, ALogP 2.1, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC(=O)NCc1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIKey: ZCHBUYAQIKDSED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.44, ALogP 2.64, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(=O)NCc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: BYOCSCZGFDKXFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 337.47, ALogP 2.69, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AMPIFGXRFXXQHB-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 2008 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.65, ALogP 5.54, HBA 2, HBD 1, PSA 64.04, QED 0.33
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IVIJGCKXZCKAAS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.4, ALogP 1.6, HBA 2, HBD 1, PSA 64.04, QED 0.87
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IOHBMGVQEYEQOH-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.59, ALogP 4.96, HBA 2, HBD 1, PSA 64.04, QED 0.41
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MEMKSZARSHYYEQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 429.57, ALogP 4.57, HBA 2, HBD 1, PSA 64.04, QED 0.46
Compound (SMILES): CC1(C)OCC(COS(N)(=O)=O)O1
InChIKey: QFFBTRPNKKXQCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by carbon dioxide hydration
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 211.24, ALogP -0.64, HBA 5, HBD 1, PSA 87.85, QED 0.67
Compound (SMILES): COc1cc2c(Nc3cccc4ccoc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: YFRIJEQZCPTEHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.5, ALogP 4.23, HBA 8, HBD 1, PSA 81.88, QED 0.41
Compound (SMILES): COc1cc2c(Nc3cccc4occc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: AWWZYQVCCFNGQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.5, ALogP 4.23, HBA 8, HBD 1, PSA 81.88, QED 0.41
Compound (SMILES): O[C@@H]1c2ccc(OCc3ccc4ccccc4n3)cc2OC[C@@H]1Cc1cccnc1
InChIKey: VKBRTGJMTHOBAG-DFBJGRDBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.46, ALogP 4.49, HBA 5, HBD 1, PSA 64.47, QED 0.54
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: POQDXIFVWVZVML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from LAL/HA/BR guinea pig brain sigma1 receptor incubated for 90 mins by liquid scintillation counting method
Measurement: IC50 = 322.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 322.45, ALogP 4.09, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1C=CCO1
InChIKey: VIHAEDVKXSOUAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 84.07, ALogP 0.1, HBA 2, HBD 0, PSA 26.3, QED 0.39
Compound (SMILES): COc1ccccc1C1C2CCC(C2)C1CN
InChIKey: TWQYJZHCEIXHSD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)c(Cl)c1
InChIKey: MQWKAWWKBPNHLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 270.2, ALogP 4.08, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)cc1
InChIKey: JGDHOGCSEVVPRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1CO
InChIKey: LUFWCAAWWRWIEJ-WPMUBMLPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 668.84, ALogP 2.23, HBA 8, HBD 6, PSA 185.98, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: ZRYFGPLHJNIDEH-DIMJTDRSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 490.59, ALogP -0.2, HBA 7, HBD 5, PSA 170.61, QED 0.25
Compound (SMILES): CC(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: CWLVNFRXPCBYGB-YMXDCFFPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 454.53, ALogP 0.38, HBA 6, HBD 5, PSA 153.54, QED 0.3
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1
InChIKey: DHQTXGHHAQJESR-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 570.76, ALogP 4.97, HBA 4, HBD 2, PSA 81.08, QED 0.28
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](CCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCCc2ccccc2)N1Cc1ccccc1
InChIKey: PCZZRLMYGNFQOV-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 562.75, ALogP 6.63, HBA 3, HBD 2, PSA 64.01, QED 0.2
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@H](O)C1
InChIKey: ZMINVKGIIMWQTM-DCAQKATOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.32, ALogP 0.49, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: QHNUQBRSRCCURR-XKQJLSEDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.34, ALogP 3.35, HBA 4, HBD 2, PSA 84.66, QED 0.66
Compound (SMILES): CC(=O)NCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: ILPWPSSBNJOSQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.43, ALogP 2.78, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VSUZTDANHMAYNC-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.62, ALogP 5.32, HBA 2, HBD 1, PSA 64.04, QED 0.38
Compound (SMILES): COc1cccc2c1CC[C@H]1C(=[N+]=[N-])C(=O)CC[C@]21C
InChIKey: HGTLGXPRBSYEIY-BLLLJJGKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Apparent inhibitory activity against human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.33, ALogP 2.55, HBA 2, HBD 0, PSA 62.7, QED 0.58
Compound (SMILES): CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: AETHRPHBGJAIBT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 299.33, ALogP 2.87, HBA 5, HBD 1, PSA 88.14, QED 0.94
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N)cc1
InChIKey: ADYHBZJCWPIGJS-AUBWUTKTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was evaluated for the inhibition of binding of [125I]Bolton-Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 572.71, ALogP 4.8, HBA 5, HBD 5, PSA 146.54, QED 0.22
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-UKWUEPKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-JWZQQOIUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): O[C@@H]1c2ccc(OCc3ccc4ccccc4n3)cc2OC[C@H]1Cc1cccnc1
InChIKey: VKBRTGJMTHOBAG-CLOONOSVSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity was evaluated against leukotriene B4 (LTB4) in guinea pig binding assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 398.46, ALogP 4.49, HBA 5, HBD 1, PSA 64.47, QED 0.54
Compound (SMILES): COc1cc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
InChIKey: PBHNQPNTZGNYBI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 533.97, ALogP 5.3, HBA 8, HBD 1, PSA 104.82, QED 0.3
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OC[C@@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: ZMUMGTCKRJQJMD-PMZDYUJOSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): COc1ccc(C2C3CCC(C3)C2CN)cc1
InChIKey: KMHOEPPHTBTLAR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1cccc(C2C3CCC(C3)C2CN)c1
InChIKey: LHKRTBGXNVJRCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HIAJCGFYHIANNA-QIZZZRFXSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Displacement of biotinylated-ephrin-A1-Fc from EphA2-Fc receptor (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.57, ALogP 5.43, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): N[C@H](CCc1ccccc1)[C@H](O)C(=O)NOc1ccccc1
InChIKey: COFUJFSEWCLWDU-CVEARBPZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.36, ALogP 1.42, HBA 4, HBD 3, PSA 84.58, QED 0.68