lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3ccnc(CO)n3)CC2)n1
InChIKey: KXEHNZFYMZBSFZ-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.37, ALogP 0.7, HBA 7, HBD 1, PSA 78.27, QED 0.89
Compound (SMILES): C[C@@H]1CN(c2ccnc(CCO)n2)CCN1c1ccnc([C@@H](C)O)n1
InChIKey: MLHXTNONAIYIRS-CHWSQXEVSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.42, ALogP 0.57, HBA 8, HBD 2, PSA 98.5, QED 0.81
Compound (SMILES): Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1
InChIKey: XEECLBAKZIHNPQ-CHWSQXEVSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.42, ALogP 0.84, HBA 8, HBD 2, PSA 98.5, QED 0.84
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)C[C@@H]2C)n1
InChIKey: MLHXTNONAIYIRS-QWHCGFSZSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 344.42, ALogP 0.57, HBA 8, HBD 2, PSA 98.5, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(-c3ccccc3)s2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: PZHGYBIMCRVCSW-YDTNOSRMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 695.93, ALogP 4.6, HBA 8, HBD 4, PSA 118.03, QED 0.17
Compound (SMILES): O=C1CCC(CCN2CC(N3CCNCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1
InChIKey: LISBQSVNZGTROM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 465.47, ALogP 3.24, HBA 4, HBD 1, PSA 38.82, QED 0.67
Compound (SMILES): COc1ccccc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: KADIXLCBNDLURG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.53, ALogP 3.76, HBA 6, HBD 2, PSA 116.31, QED 0.45
Compound (SMILES): CCN1C(=O)c2cc3c(OC)cc(OCC(=O)OC(C)(C)C)cc3n2C1=S
InChIKey: DTUACVJXQHFAHA-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.46, ALogP 2.98, HBA 7, HBD 0, PSA 70, QED 0.58
Compound (SMILES): S=C(NCc1ccco1)Nc1nccs1
InChIKey: OLLCKULTVXOISU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.32, ALogP 2.22, HBA 4, HBD 2, PSA 50.09, QED 0.8
Compound (SMILES): S=C(NCCOc1ccccc1)Nc1nccs1
InChIKey: MJPUUVIJLSCJEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 279.39, ALogP 2.51, HBA 4, HBD 2, PSA 46.18, QED 0.65
Compound (SMILES): COC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O
InChIKey: VJVONQVYXQDNIM-DAFBLYKGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.53, ALogP 4.48, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)C)c1
InChIKey: HYXHQZASJISSQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.18-0.32
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 246.31, ALogP 1.51, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)/C(=C(/O)OCCO)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PBRNXCWKTJNIAH-CCFHIKDMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 620.7, ALogP 3.92, HBA 10, HBD 3, PSA 163.83, QED 0.1
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: HVJHLWDXQXIFIC-CCFHIKDMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 604.7, ALogP 4.95, HBA 9, HBD 2, PSA 143.6, QED 0.12
Compound (SMILES): O=C(O)CCN1c2ccccc2Sc2ccccc21
InChIKey: VNTAONUWHQBAMC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 271.34, ALogP 3.76, HBA 3, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CC(S)CN1c2ccccc2Sc2ccccc21
InChIKey: AEYMEGDJFOGQLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity was evaluated against human Prostaglandin G/H synthase 1 was determined
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.43, ALogP 4.61, HBA 3, HBD 1, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: AXTIAEHLYSXLLZ-GRWDXVOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2noc3ccccc23)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: AUWNLGCUIINJDZ-UBBBDGBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: KLTAHAGHSUJFOV-GRWDXVOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 669.89, ALogP 4.08, HBA 8, HBD 4, PSA 118.03, QED 0.19
Compound (SMILES): CNC(c1ccccc1)C(C)(C)C(=O)NCC1CCCCC1
InChIKey: PRJJTKSOBSDZRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CNC(c1ccccc1)C(C)(C)C(=O)NCc1ccccc1
InChIKey: ZWTVJSVNQFQXRB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 296.41, ALogP 3.29, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): C#Cc1cncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1
InChIKey: TZYPGXPOZINIRX-CTNGQTDRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 440.54, ALogP 1.71, HBA 5, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(C#Cc2ccccc2)c1
InChIKey: KEYWFOSYJDAKCT-VPUSJEBWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 516.64, ALogP 3.13, HBA 5, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(O)c1
InChIKey: RMJOYWZEWBHBGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 4.7-16.8
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 203.29, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): C#CCN(C)CCc1cccc(O)c1
InChIKey: ADEGSDRAQWTWTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.5-3.7
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 189.26, ALogP 1.5, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): C#CCNCCc1cccc(O)c1
InChIKey: BYZXZKHEDRHOEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 14-340
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 175.23, ALogP 1.16, HBA 2, HBD 2, PSA 32.26, QED 0.53
Compound (SMILES): C#CC(C)NCCc1cccc(OC(=O)N(C)CC)c1
InChIKey: SDKBXPYAKOHCMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 7.99-27.5
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 274.36, ALogP 2.29, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): OCc1nccc(N2CCN(c3ncncn3)CC2)n1
InChIKey: DRBDDIHHJRKHCT-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 273.3, ALogP -0.52, HBA 8, HBD 1, PSA 91.16, QED 0.8
Compound (SMILES): OCc1nccc(N2CCN(c3cnccn3)CC2)n1
InChIKey: LUSAQKTZEBIPLC-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.31, ALogP 0.09, HBA 7, HBD 1, PSA 78.27, QED 0.85
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)Nc1nccs1
InChIKey: JYLRIEYSOXMZFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 302.43, ALogP 3.15, HBA 3, HBD 3, PSA 52.74, QED 0.65
Compound (SMILES): OCc1nccc(N2CCN(c3ccncn3)CC2)n1
InChIKey: HXJDGRIVWBSSPP-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 272.31, ALogP 0.09, HBA 7, HBD 1, PSA 78.27, QED 0.85
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: VGEFYMHTWFYHLJ-MUGJNUQGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 636.73, ALogP -3.32, HBA 9, HBD 8, PSA 274.77, QED 0.07
Compound (SMILES): COc1cc(OC)c2cc3n(c2c1)C(=S)N(CCCN1CCOCC1)C3=O
InChIKey: RRQAVDSDZWOWAB-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.48, ALogP 1.97, HBA 7, HBD 0, PSA 56.17, QED 0.7
Compound (SMILES): CC(=O)NC1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: OPIVNHLWYYGXFZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 521.53, ALogP 3.94, HBA 4, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): CN(C)c1ccc2ccc(S(=O)(=O)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2n1
InChIKey: UGSCYOQTKNVPEV-NMNNOPAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 756.97, ALogP 3.27, HBA 9, HBD 4, PSA 155.41, QED 0.17
Compound (SMILES): CCN1C(=O)c2cc3c(OC)cc(OCOC)cc3n2C1=S
InChIKey: GCBWQUPHSUAPLO-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.37, ALogP 2.24, HBA 6, HBD 0, PSA 52.93, QED 0.62
Compound (SMILES): C#CCN(C)CCc1cccc(OC(=O)N(C)C)c1
InChIKey: XFPHEDHECANCFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.79-0.93
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 260.34, ALogP 1.85, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)CCC)c1
InChIKey: FKERSMNGUWCIGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 6.0-41.2
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 274.36, ALogP 2.29, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)CC)c1
InChIKey: OONWVXGETLDJLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 9.46-68.1
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1CN
InChIKey: NATOOVQHZZEOOZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 491.57, ALogP 3.21, HBA 7, HBD 3, PSA 142.33, QED 0.36
Compound (SMILES): CC(O)CN1c2ccccc2Sc2ccccc21
InChIKey: OOARYLWNROHOKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity was evaluated against human Prostaglandin G/H synthase 1 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.36, ALogP 3.67, HBA 3, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccccc2)cc1
InChIKey: ASGYOLYWKCEISZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 284.2, ALogP 3.58, HBA 1, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C#CC(C)NCCc1cccc(OC(=O)N(C)C)c1
InChIKey: JVYLHZUZDRCHDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.16-0.18
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(C)C)C(=O)NCc1ccccc1
InChIKey: UJCPZSLFPDBYMS-IQUGSAJESA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: In vitro inhibition of human Cyclophilin A/protein interaction.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 666.82, ALogP 0.94, HBA 7, HBD 6, PSA 194.49, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: JKAMREUJRZWECK-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1822.11
Compound (SMILES): C[C@@H]1CN(c2cnc3ccccc3n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIKey: LGJJRSPXKQJVCL-QLFBSQMISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.45, ALogP 2.58, HBA 7, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2nc3ccncc3o2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIKey: FXGPTHJUNMZVSD-FRRDWIJNSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 354.41, ALogP 2.17, HBA 8, HBD 1, PSA 91.41, QED 0.77
Compound (SMILES): Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: XEECLBAKZIHNPQ-QWHCGFSZSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.42, ALogP 0.84, HBA 8, HBD 2, PSA 98.5, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2ccnc(CCO)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIKey: PODSAVKUTSHBKN-HZSPNIEDSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.45, ALogP 0.96, HBA 8, HBD 2, PSA 98.5, QED 0.82
Compound (SMILES): Cc1cc(CO)nc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
InChIKey: DYKXXWMYNGRZFO-HZSPNIEDSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.45, ALogP 1.22, HBA 8, HBD 2, PSA 98.5, QED 0.84
Compound (SMILES): OCc1nccc(N2CCN(c3ccccn3)CC2)n1
InChIKey: OOJFYUSSPRODQF-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 271.32, ALogP 0.69, HBA 6, HBD 1, PSA 65.38, QED 0.89
Compound (SMILES): COc1ccccc1COc1cc(/C(=C\c2cccc3ccccc23)CO)ncc1C
InChIKey: YKUSKKJBOCPGKB-UCQKPKSFSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 411.5, ALogP 5.66, HBA 4, HBD 1, PSA 51.58, QED 0.43
Compound (SMILES): NC1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: XKOSPMBTYLWIKX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.5, ALogP 3.76, HBA 4, HBD 1, PSA 52.81, QED 0.65
Compound (SMILES): CCc1c(CNc2cc(C(F)(F)F)ccc2OC)cnc2nc(N)nc(N)c12
InChIKey: BEAJEDLRWCEAET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 392.39, ALogP 3.39, HBA 7, HBD 3, PSA 111.97, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1
InChIKey: KQFAYMXIXLIVEC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 491.57, ALogP 3.21, HBA 7, HBD 3, PSA 142.33, QED 0.36
Compound (SMILES): O=C(NCCCCn1ccnc1)c1ccc(Cl)cc1
InChIKey: SXMRDLARKHGBIQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for inhibitory activity against thromboxane synthetase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.76, ALogP 2.75, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): OCc1nccc(N2CCN(c3ncccn3)CC2)n1
InChIKey: OEZFRVMZIWCDDR-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.31, ALogP 0.09, HBA 7, HBD 1, PSA 78.27, QED 0.85
Compound (SMILES): Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: YDPDYJPVIDRZBN-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor was measured using [3H]DADLE
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.47, ALogP 2.07, HBA 6, HBD 3, PSA 91.84, QED 0.73
Compound (SMILES): C#Cc1cccc(C(F)(F)P(=O)(O)O)c1
InChIKey: JOQLGVYSGPNPLV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory potency for the protein tyrosine phosphatase (PTP 1B)-catalyzed hydrolysis of p-nitrophenol phosphate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 232.12, ALogP 1.89, HBA 1, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc3c(c2)OCO3)CC1
InChIKey: RZKNQTFDVDQOIV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 588.71, ALogP 3.24, HBA 8, HBD 3, PSA 132.22, QED 0.28
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc3c(c2)OCO3)CC1
InChIKey: SDLAGDZFGDPJLC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 573.69, ALogP 3.95, HBA 8, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JUEGCEMTUPDDGU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 588.71, ALogP 4.52, HBA 8, HBD 2, PSA 130.88, QED 0.17
Compound (SMILES): CCN1C(=O)c2cc3c(OC)cc(OCc4ccccn4)cc3n2C1=S
InChIKey: AUFFFZCSPVFHSE-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.43, ALogP 3.23, HBA 6, HBD 0, PSA 56.59, QED 0.65
Compound (SMILES): COCc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: NSJGVWKLWMQNNS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.81, ALogP 2.6, HBA 7, HBD 3, PSA 111.97, QED 0.65
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCCCc1ccccc1
InChIKey: AHTQSMPGKJEFNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.47, ALogP 3.43, HBA 3, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCC1CCCCC1
InChIKey: WLUVQLNWUAZDSM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 318.46, ALogP 3.38, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): COc1cc(OC)c2cc3n(c2c1)C(=S)N(CCc1ccccc1)C3=O
InChIKey: PLBAEZZILWKHLN-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.44, ALogP 3.49, HBA 5, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): CCN1C(=O)c2cc3c(OC)cc(OC)cc3n2C1=S
InChIKey: ZYNYRAXLMQGUKV-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.34, ALogP 2.27, HBA 5, HBD 0, PSA 43.7, QED 0.81
Compound (SMILES): NC(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: BGDPOOZYXVGESF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.49, ALogP 3.03, HBA 4, HBD 1, PSA 73.12, QED 0.61
Compound (SMILES): Cc1c(CNc2cc(C(F)(F)F)ccc2F)cnc2nc(N)nc(N)c12
InChIKey: WASQWUJCODWDTO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 366.32, ALogP 3.27, HBA 6, HBD 3, PSA 102.74, QED 0.62
Compound (SMILES): COCc1c(CNc2cc(OC)c(OC)c(OC)c2)cnc2nc(N)nc(N)c12
InChIKey: PZZGUYRRUOQPOS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 400.44, ALogP 1.97, HBA 10, HBD 3, PSA 139.66, QED 0.51
Compound (SMILES): Cc1c(CNc2cc(C(F)(F)F)ccc2Br)cnc2nc(N)nc(N)c12
InChIKey: FLKDFJNWRDJUHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 427.23, ALogP 3.89, HBA 6, HBD 3, PSA 102.74, QED 0.59
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1N
InChIKey: XIGWJQLIOYLFKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.36, ALogP 1.79, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): NCCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: OVLSTXFSQUTCEQ-AABGKKOBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.63, ALogP 1.89, HBA 7, HBD 3, PSA 131.41, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN(C)C
InChIKey: ZQOYIQARZJMAAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 256.35, ALogP 2.43, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1
InChIKey: ASNCUJROIVRVPI-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: The compound was tested for the inhibitory activity against prolyl endo peptidase(PEP) enzyme
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.63, ALogP 2.09, HBA 6, HBD 4, PSA 141.27, QED 0.16
Compound (SMILES): Cc1cc(Br)ccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: WZNLTWJDSXSIHR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 373.26, ALogP 3.18, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(CNc5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JYIWFCDCZGICHX-QVDUQQMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor was measured using [3H]DADLE
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.6, ALogP 4.1, HBA 6, HBD 3, PSA 77.85, QED 0.51
Compound (SMILES): CC(C)(COc1ccc(Br)cc1)C(=O)NCCCN1c2ccccc2Sc2ccccc21
InChIKey: AZKMQCYBPYQCCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity was evaluated against human Prostaglandin G/H synthase 2 was determined
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 511.49, ALogP 6.66, HBA 4, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): CCOC(=O)c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: GZKCUSKJYBMNIU-QTYVQNMISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor was measured using [3H]DADLE
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 448.52, ALogP 2.66, HBA 7, HBD 2, PSA 92.12, QED 0.7
Compound (SMILES): CCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: LOSAKSLRALRQMY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity in MCF-7-2a cells as concentration required to reduce estradiol effect by 50%
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.45, ALogP 6.25, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CCN1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(CC)C1=S
InChIKey: XFZANCFWQAXAEQ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.41, ALogP 2.55, HBA 3, HBD 1, PSA 56.41, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(O)cc2)n1
InChIKey: OUCSIVJSDQZNMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.5, ALogP 3.45, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: AQPCHMHRVHPFAE-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor was measured using [3H]DADLE
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 441.53, ALogP 3.28, HBA 6, HBD 2, PSA 70.75, QED 0.65
Compound (SMILES): CS(=O)(=O)N(c1cc(C(F)(F)P(=O)(O)O)ccc1/C=C/c1ccccc1)S(C)(=O)=O
InChIKey: JUPLUOFUEJQTPN-CMDGGOBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory potency for the protein tyrosine phosphatase (PTP 1B)-catalyzed hydrolysis of p-nitrophenol phosphate
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 481.44, ALogP 2.81, HBA 5, HBD 2, PSA 129.05, QED 0.46
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(O)(c3ccccc3)CC2)=C(C)N1
InChIKey: ITROEMUZOALOMP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 533.63, ALogP 2.8, HBA 7, HBD 4, PSA 150.83, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1
InChIKey: JSJQUUOZSGSQMO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 480.52, ALogP 3.9, HBA 6, HBD 2, PSA 116.31, QED 0.43
Compound (SMILES): N=C(N)NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: LNLJOSHGYUNFSY-JXHPLLHESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.38, ALogP -4.9, HBA 11, HBD 8, PSA 225.37, QED 0.16
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIKey: JARIZJJOVRIIQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.34, ALogP 2.12, HBA 7, HBD 0, PSA 108.51, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1
InChIKey: CDQDSUSZBIFPBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 545.54, ALogP 3.93, HBA 7, HBD 3, PSA 142.33, QED 0.32
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)SC1=S
InChIKey: KONUBAFTEZMEMT-ZROIWOOFSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 383.42, ALogP 5.19, HBA 4, HBD 0, PSA 33.45, QED 0.54
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S
InChIKey: LMRBPIYKWBNPMI-XNTDXEJSSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.43, ALogP 3.31, HBA 3, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CSC)C(=O)O
InChIKey: NYLASJSLZBOGBV-VJDHFPLPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding constant against hepatitis C virus (HCV) protease
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 800.97, ALogP 0.76, HBA 10, HBD 9, PSA 286.5, QED 0.06
Compound (SMILES): N/C=N/C[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: SRKPSJFMWNAHDA-RBUSVLPKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.36, ALogP -4.39, HBA 11, HBD 6, PSA 201.85, QED 0.2
Compound (SMILES): O=C(NCCCCCCCCn1ccnc1)c1ccc(Cl)cc1
InChIKey: VCTATRKPLVLDTR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for inhibitory activity against thromboxane synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.86, ALogP 4.31, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: OJRBCZYVLIYUNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.42, ALogP 2.45, HBA 5, HBD 1, PSA 50.28, QED 0.89
Compound (SMILES): NC(N)=CCCSCC(CS)C(=O)O
InChIKey: CCERQBAQGHKARC-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 236.36, ALogP 0.5, HBA 5, HBD 4, PSA 89.34, QED 0.38
Compound (SMILES): c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
InChIKey: KPSXDGNFHFHNQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.49, ALogP 3.48, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): C=C(NC(=O)c1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)C(=O)NCCCCC1CCCCC1
InChIKey: AQQCPDIIPNDMEK-WKULSOCRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 531.7, ALogP 6.27, HBA 4, HBD 3, PSA 108.39, QED 0.19
Compound (SMILES): CC(C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PMGSGSRYNICBHS-PZYJALBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 563.81, ALogP 4.58, HBA 6, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccccc1-3
InChIKey: ABMSAGZBJYEZGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): COc1cc(-c2ccccc2)ccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: LEJZWCKEJIXXFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 386.46, ALogP 3.79, HBA 7, HBD 3, PSA 111.97, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2O)n1
InChIKey: PFGIYBCUVNRZKQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.5, ALogP 3.45, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc(Cl)cc1S(=O)(=O)n1cccc1C(=O)OCC
InChIKey: RZVGLEGUQLDRRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.88, ALogP 2.45, HBA 8, HBD 1, PSA 120.77, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)CC
InChIKey: FSBHLSINBYYIIF-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)CC
InChIKey: FSBHLSINBYYIIF-HRJYBQMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCl
InChIKey: QPBVZTQMIRREQE-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 380.02, ALogP 6.88, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): C#CCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: JEBXKPDQLHOFKK-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 341.54, ALogP 5.88, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SNGBYOSTSPYKJF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 559.67, ALogP 3.44, HBA 7, HBD 3, PSA 147.67, QED 0.23
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)Oc3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RZIZBETWVGIROJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 5.98 nM (pChEMBL 8.220000267028809)
Descriptors: MW 637.74, ALogP 4.46, HBA 8, HBD 3, PSA 156.9, QED 0.09
Compound (SMILES): CN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: IBRMGIQKMQEATN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND
Measurement: Kd = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 205.3, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CC2CC2)C1
InChIKey: BFJGDYASFRFDRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=CCN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: PDNXCHZQJQBVIV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 231.34, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(NC1CCCC1)OC[C@H]1OC(n2cnc3c(NC4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NXPGMHLDKKABEK-WFIMNSBASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 482.93, ALogP 0.97, HBA 11, HBD 4, PSA 152.88, QED 0.44
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCN1c2ccccc2Sc2ccccc21
InChIKey: POBFFGWAFRDDDN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity was evaluated against human Prostaglandin G/H synthase 2 was determined
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.01, ALogP 6.31, HBA 4, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): Cc1ccccc1N1CCc2c1c1ccccc1[n+]([O-])c2C
InChIKey: RLUYOZYKIRXNDV-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 290.37, ALogP 3.78, HBA 2, HBD 0, PSA 30.18, QED 0.5