lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: QENLKEFWLBRGPM-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 409.53, ALogP 2.8, HBA 5, HBD 1, PSA 51.29, QED 0.84
Compound (SMILES): CCCc1cc(C(=O)OC)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: JVBKTIFDZAGSRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.45, ALogP 4.58, HBA 4, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): Clc1ccccc1N1CCN(CCCn2c3ccccc3c3ccccc32)CC1
InChIKey: LRXQEJJAWAKGAJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 403.96, ALogP 5.66, HBA 3, HBD 0, PSA 11.41, QED 0.43
Compound (SMILES): CC1(C)OC(=O)C(Oc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CSYDLWAKOSNOAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: MTPQCSUYJXVPPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.41, ALogP 3.35, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc(Cl)c(N3CCN(C)CC3)c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: KLAFFUJGZBTIQO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.99, ALogP 3.13, HBA 5, HBD 0, PSA 39.26, QED 0.71
Compound (SMILES): COc1ccccc1C/N=C(\S)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: RVFVJIRFYXKKNY-HSZRJFAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.62, ALogP 4.85, HBA 3, HBD 2, PSA 53.93, QED 0.3
Compound (SMILES): CN1Cc2cc(C(=O)NCc3ncc[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: LCZBUTQADYURRB-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 357.37, ALogP 0.57, HBA 5, HBD 4, PSA 127.42, QED 0.62
Compound (SMILES): CN(Cc1nc2ccccc2o1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: QXVSLFLEZIBLOO-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.44, ALogP 2.33, HBA 6, HBD 2, PSA 115.98, QED 0.65
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)sc2C1
InChIKey: HEPPXMUCHHOWFH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.63, ALogP 2.06, HBA 8, HBD 3, PSA 136.18, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2OC[C@@H]1O
InChIKey: BXVIHKICSIIIDC-PFUMMRRBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 560.69, ALogP 4.34, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@H]1O
InChIKey: KXLJTBAQNROGRE-KQZFZZGISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 121.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 510.68, ALogP 4.15, HBA 5, HBD 4, PSA 107.89, QED 0.38
Compound (SMILES): CC(=O)CSc1nc(O)c(C(C)C)c(Cc2cccc3ccccc23)n1
InChIKey: FJMNHTAYPHBUBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.49, ALogP 4.73, HBA 5, HBD 1, PSA 63.08, QED 0.5
Compound (SMILES): CC(C)c1c(O)nc(SCC(=O)c2ccc(Cl)cc2)nc1Cc1cccc2ccccc12
InChIKey: CLADJSDWAATEGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 463, ALogP 6.68, HBA 5, HBD 1, PSA 63.08, QED 0.19
Compound (SMILES): COC(=O)C1CNCC[C@@H]1c1ccc(Cl)cc1
InChIKey: DXRLHHQCJXYHPB-JHJMLUEUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 253.73, ALogP 2.21, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccc5c(c4)OCO5)CC3)nc12
InChIKey: LSTWZJBQPCJQDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki = 467.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 488.59, ALogP 2.44, HBA 7, HBD 2, PSA 85.96, QED 0.57
Compound (SMILES): CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: GMUHKTPTGLHTHJ-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.51, ALogP 2.8, HBA 6, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): N=C(N)c1ccc(C(NC(=O)CCSSCCC(=O)NCCNC(=O)CCCCC2SCC3NC(=O)NC32)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: HFTCHVWOKABTBT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration required for the inhibition of catalytic activity of bovine trypsin
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 842.02, ALogP 5.56, HBA 11, HBD 7, PSA 213.83, QED 0.02
Compound (SMILES): CN1Cc2cc(C(=O)NCc3cc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: GUDXBHTXBBCHBF-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.44, ALogP 2.33, HBA 4, HBD 4, PSA 114.53, QED 0.52
Compound (SMILES): c1ccc(-c2ccncc2)cc1
InChIKey: JVZRCNQLWOELDU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 155.2, ALogP 2.75, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CN1CCC(c2ccc(O)c(O)c2)CC1
InChIKey: JKYGPAJMFOJYKA-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 207.27, ALogP 1.91, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1O
InChIKey: FHZAJALXLGGOEP-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 221.3, ALogP 2.21, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CC(C(=O)O[C@H]1CC2CC(C1)N(Cc1ccccc1)C2)(c1ccccc1)c1ccccc1
InChIKey: GZXQKCMKEJCSMK-YTZIBCIGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.57, ALogP 5.59, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-RTBKNWGFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COCc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: UOBYZCNFWMDVTC-ACHIHNKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 578.71, ALogP 5.37, HBA 4, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: QIIHYJKTASKFCK-YKYICAMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 43.95 nM (pChEMBL 7.360000133514404)
Descriptors: MW 547.66, ALogP 4.5, HBA 5, HBD 4, PSA 97.82, QED 0.3
Compound (SMILES): CCCCCCCNC(=O)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: PBMMLHKLSNPEHF-YKYICAMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 61.91 nM (pChEMBL 7.210000038146973)
Descriptors: MW 555.72, ALogP 5.27, HBA 5, HBD 4, PSA 97.82, QED 0.27
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2sc(N)nc2C1
InChIKey: JOMXZQOFBIMUGB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.61, ALogP 1.81, HBA 8, HBD 3, PSA 136.18, QED 0.46
Compound (SMILES): O=C(O)C1C=CCn2c(=O)n(CS)c(=O)n21
InChIKey: MYJYWAFMHQMLBI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.24, ALogP -1.11, HBA 7, HBD 2, PSA 86.23, QED 0.51
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C(C)C)c(=O)[nH]2)cc1
InChIKey: LXZXXMLKRZNKEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.58, ALogP 5.62, HBA 5, HBD 1, PSA 72.05, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: BXVIHKICSIIIDC-WRHGPDBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 560.69, ALogP 4.34, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2CC[C@H]1O
InChIKey: IMGCDQHXXAQTBJ-LUSCGSNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 558.72, ALogP 4.9, HBA 5, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): CC(C)c1c(O)nc(SCC(=O)c2ccc(F)cc2)nc1Cc1cccc2ccccc12
InChIKey: XRYZFDPCOQKKSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.55, ALogP 6.16, HBA 5, HBD 1, PSA 63.08, QED 0.21
Compound (SMILES): CN1CC2CC1C[C@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: XXWOCVWJOICKHA-RRWXTXHCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was tested for binding activity against rat muscarinic acetylcholine receptor M2 using [3H]QNB as the radioligand
Measurement: Ki = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 351.45, ALogP 2.95, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: XXWOCVWJOICKHA-GQOXECLESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 351.45, ALogP 2.95, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC(NC(CCc1cccc2ccccc12)C(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: CTHFSMGTKMPAKM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 398.46, ALogP 2.28, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CN(Cc1nc2c([nH]1)CCCC2)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: BOGKCCITBZWXSX-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 425.49, ALogP 1.79, HBA 5, HBD 3, PSA 118.63, QED 0.67
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(Cl)cc1
InChIKey: KWVHTJRFJCTACX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 455.86, ALogP 6.61, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): CN1CC2CC1C[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: PCEDEEWEONTUHP-RRWXTXHCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 335.45, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: PCEDEEWEONTUHP-GQOXECLESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 335.45, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC2CC1C[C@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: WOMCGBFNBSIIEA-FBPXKMNZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)NC1c2ccccc2C[C@H]1O
InChIKey: KUSKLLYLEMXVPL-ZDIDWYTNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 567.94 nM (pChEMBL 6.25)
Descriptors: MW 440.54, ALogP 2.65, HBA 5, HBD 4, PSA 107.89, QED 0.53
Compound (SMILES): CCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UMKFEBPIMJKDEA-LILGDFOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 26.35 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.65, ALogP 4.09, HBA 5, HBD 5, PSA 104.6, QED 0.25
Compound (SMILES): CCCCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: XNAWXRGPRKPPIN-NHTBSUTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 31.59 nM (pChEMBL 7.5)
Descriptors: MW 541.69, ALogP 4.42, HBA 5, HBD 4, PSA 97.82, QED 0.34
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2nc(N)sc2C1
InChIKey: IAPAIPAJXGOBFG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.61, ALogP 1.81, HBA 8, HBD 3, PSA 136.18, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: PCVSIMQAFWRUEC-PQHLKRTFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 579.66, ALogP 5.13, HBA 5, HBD 2, PSA 124.89, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1
InChIKey: XHGMEVWRFZNUOK-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 534.66, ALogP 5.22, HBA 3, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): COC(=O)C1CN(C(C)=O)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: DBCDKLGCYXZMGL-KWCCSABGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.77, ALogP 2.47, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COC(=O)C1CN(Cc2ccc(O)cc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: HADDGTXUFMJHIP-MRTLOADZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 359.85, ALogP 3.82, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)C1CN(CCCF)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: ZINIQUUPUINBQU-GICMACPYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.8, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(NC(CCC(=O)Nc1ccc(I)cc1)C(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: AMUOMYNSVLFGSU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.32, ALogP 1.52, HBA 5, HBD 4, PSA 136.04, QED 0.36
Compound (SMILES): CC(NC(=O)C1CCCCC1S)C(=O)N1CCCC1C(=O)O
InChIKey: GUCVFMVKCYXYNT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.43, ALogP 1.06, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): OCC1CNCC[C@@H]1c1ccc(Cl)cc1
InChIKey: QQXBTMFNFFQODP-TVKKRMFBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 225.72, ALogP 2.03, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): CN(Cc1nc2ccccc2n1C)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: BPWSYPSAGVVVNV-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.48, ALogP 2.07, HBA 6, HBD 2, PSA 107.77, QED 0.64
Compound (SMILES): C[n+]1ccc(-c2ccc(O)c(O)c2)cc1.[Br-]
InChIKey: HNXYGSAIPVHBOW-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 202.23, ALogP 1.59, HBA 2, HBD 2, PSA 44.34, QED 0.54
Compound (SMILES): COC(=O)CSc1nc(O)c(C)c(Cc2cccc3ccccc23)n1
InChIKey: JPRVIOLDDZSIDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 354.43, ALogP 3.5, HBA 6, HBD 1, PSA 72.31, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: VVWBELVCANARRU-ALJNDBQTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 894.11, ALogP -1.03, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): O=C(O)C1CSC(c2ccccc2O)N1C(=O)CCS
InChIKey: BSHDUMDXSRLRBI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.4, ALogP 1.74, HBA 5, HBD 3, PSA 77.84, QED 0.74
Compound (SMILES): Oc1ccc(-c2ccncc2)cc1O
InChIKey: GQRZBBQWBHAPOX-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 187.2, ALogP 2.16, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N(C(C)c1ccccc1)C2
InChIKey: ZWTDOCSTWCEIAL-FEYJPFALSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 273.38, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(O)C1CCCN1C(=O)C1CCC1S
InChIKey: MPJOJAKECQHSSG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 229.3, ALogP 0.77, HBA 3, HBD 2, PSA 57.61, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2ncncc2C1
InChIKey: OKPYRSDAUVHFJI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 481.58, ALogP 1.81, HBA 7, HBD 2, PSA 123.05, QED 0.51
Compound (SMILES): CCOC(=O)CCN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)OC)C1
InChIKey: DBQZRVQSIMTCRY-AAFJCEBUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.85, ALogP 2.87, HBA 5, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): CC(=O)CSc1nc(O)c(C)c(Cc2cccc3ccccc23)n1
InChIKey: BFQCFZRCYZRCMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.43, ALogP 3.92, HBA 5, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(O)c(C)c(Cc3cccc4ccccc34)n2)cc1
InChIKey: MSQUYQPJLHLJAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 414.53, ALogP 5.52, HBA 5, HBD 1, PSA 63.08, QED 0.26
Compound (SMILES): CCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: PWTJPGJJVDQPIK-LILGDFOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 13.48 nM (pChEMBL 7.869999885559082)
Descriptors: MW 512.65, ALogP 3.88, HBA 5, HBD 4, PSA 107.1, QED 0.3
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: WOMCGBFNBSIIEA-JITJBCMDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1
InChIKey: FMUKOOMJZFZAGO-LWSSLDFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 588.98 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.59, ALogP 3.92, HBA 5, HBD 4, PSA 107.89, QED 0.47
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nn(C)cc2C1
InChIKey: KAONAVKWXXAOAV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 483.59, ALogP 1.75, HBA 7, HBD 2, PSA 115.09, QED 0.51
Compound (SMILES): NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: RLAWWYSOJDYHDC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): Cc1c(O)nc(SCC(=O)c2ccc(Cl)cc2)nc1Cc1cccc2ccccc12
InChIKey: CFFFHVMLJMFGFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.95, ALogP 5.86, HBA 5, HBD 1, PSA 63.08, QED 0.23
Compound (SMILES): O=S(=O)(/C=C/c1ccc(C(F)(F)F)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: JPWCRQHCISEBOA-FOCLMDBBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 486.54, ALogP 6.91, HBA 4, HBD 1, PSA 59.06, QED 0.32
Compound (SMILES): Cc1c(O)nc(SCC(=O)c2ccc(F)cc2)nc1Cc1cccc2ccccc12
InChIKey: UQEBZINMWIBVPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 418.49, ALogP 5.35, HBA 5, HBD 1, PSA 63.08, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: ZFMPRZDNGINSND-ISWDJSIVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 908.14, ALogP -0.64, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C\c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JLMRSZXETXDEJC-JAFNVPGYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]CI-DPDPE radioligand
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.63, ALogP 6.19, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): O=C(O)C1CCCN1C(=O)C1CCCC1S
InChIKey: SOGKSVJBPXZDIL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 243.33, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): CC(C)CCC(NC(C)C(=O)N1CCCC1C(=O)O)C(=O)O
InChIKey: AXVDQOXRBHQTCS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.38, ALogP 0.93, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
InChIKey: PZXJOHSZQAEJFE-UOTMTCHLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.73, ALogP 7.17, HBA 2, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CSc2nc(O)c(C)c(Cc3cccc4ccccc34)n2)cc1
InChIKey: QYZSMKWFGNBBQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 430.53, ALogP 5.22, HBA 6, HBD 1, PSA 72.31, QED 0.25
Compound (SMILES): COC(=O)CSc1nc(O)c(C(C)C)c(Cc2cccc3ccccc23)n1
InChIKey: MJHDVPWMBGHJLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.49, ALogP 4.31, HBA 6, HBD 1, PSA 72.31, QED 0.39
Compound (SMILES): O=C(SC1CCCC1C(=O)N1CCCC1C(=O)O)c1ccccc1
InChIKey: JOAYRZNLIOEINU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.44, ALogP 2.8, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)ncc2C1
InChIKey: BEROVXWZGFDKPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 496.59, ALogP 1.39, HBA 8, HBD 3, PSA 149.07, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nc(O)c(C)c(Cc2cccc3ccccc23)n1
InChIKey: WXNZQOBCZBIWFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.46, ALogP 3.89, HBA 6, HBD 1, PSA 72.31, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: JTAYLPLPEXUFKU-FIRIVFDPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 593.68, ALogP 5.47, HBA 5, HBD 1, PSA 116.1, QED 0.2
Compound (SMILES): CCOC(=O)CCCn1ccc2cc(OC(=O)OCC)c(OC(=O)OCC)cc2c1=O
InChIKey: BASWNBKSVYGKDM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.43, ALogP 3.42, HBA 10, HBD 0, PSA 119.36, QED 0.33
Compound (SMILES): COC(=O)C1CN(CCCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GCOMVGGFTNTLHZ-VQCQRNETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.91, ALogP 4.55, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: MHGTZHZAQAFNNE-RLMIVUACSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 936.19, ALogP 0.14, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CC1(CS)C(=O)N2CCCC(C(=O)O)N2C1=O
InChIKey: ARCROKJASMENMS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 258.3, ALogP -0.24, HBA 4, HBD 2, PSA 77.92, QED 0.53
Compound (SMILES): O=C(O)C1CCCN2C(=O)CC(CS)C(=O)N12
InChIKey: HLVPIMXVFCLKAM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 258.3, ALogP -0.24, HBA 4, HBD 2, PSA 77.92, QED 0.67
Compound (SMILES): O=S(=O)(/C=C/c1ccco1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: BXGIZDNJLISTLA-FYWRMAATSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.5, ALogP 5.48, HBA 5, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C(/C)c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JIODEYLJTASFJC-KQVVFFMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]CI-DPDPE radioligand
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 502.66, ALogP 6.58, HBA 3, HBD 2, PSA 48.49, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VFLMRTWCQBLPON-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 484.64, ALogP 4.33, HBA 6, HBD 2, PSA 88.1, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LYMBPRXTWAXSBF-DVRVKPBMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 501.71, ALogP 4.28, HBA 5, HBD 3, PSA 90.9, QED 0.52
Compound (SMILES): Oc1ccc(C2=CCNCC2)cc1O
InChIKey: AKKRSTJTLDPQNP-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 191.23, ALogP 1.47, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): COC(=O)C1CN(S(=O)(=O)c2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: IFWDICDPMVHTPU-QNSVNVJESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 393.89, ALogP 3.31, HBA 4, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): COC(=O)C1CN(CCC(c2ccccc2)c2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: JTLQFFOFUPIHPT-AVJYQCBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 448.01, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): COC(=O)C1CN(C(C)C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: XDNGUBQTNKDISV-GICMACPYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.81, ALogP 3.33, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(OP(=O)(O)C(CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: MEDACFPWUJRLOU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.48, ALogP 3.04, HBA 5, HBD 3, PSA 133.24, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2ccccc21
InChIKey: PRRJHDLIZGFHHO-OKCNIUFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.69, ALogP 5.54, HBA 4, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): CCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C)C(C)C
InChIKey: AWUGNEDKKQRJIG-HJOGWXRNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 610.7, ALogP 3.31, HBA 7, HBD 3, PSA 143.14, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCc1ccccn1)C(C)C
InChIKey: YYIOBZRFDIGWAZ-HJOGWXRNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 601.65, ALogP 2.85, HBA 7, HBD 3, PSA 146.8, QED 0.32
Compound (SMILES): Oc1ccc(C2CCNCC2)cc1O
InChIKey: WTVAFIJPKJHBBC-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 193.25, ALogP 1.56, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): CC(=O)N1CCC(c2ccc(O)c(O)c2)CC1
InChIKey: ZQEWSZZZNVGEOQ-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 235.28, ALogP 1.82, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): COc1cc(C2CCN(C(C)=O)CC2)ccc1O
InChIKey: VMANHDLOMVZIQZ-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 249.31, ALogP 2.13, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COC(=O)C1CN(CCCCl)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: YYQZHLREDDREEU-GICMACPYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 330.26, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccc(NCC(=O)N2CCN(c3ccccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: MVAPUMFWCWCHEL-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.59, ALogP 2.52, HBA 6, HBD 1, PSA 51.29, QED 0.75
Compound (SMILES): Cc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: DBETTZLCCYKFOJ-WUKNDPDISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.57, ALogP 6.2, HBA 4, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(N)=O
InChIKey: WTIFLSBUCKSHBX-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 577.69, ALogP 4.32, HBA 4, HBD 3, PSA 124.84, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(=O)O
InChIKey: BMVJOAJQNZSLIN-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 578.67, ALogP 4.92, HBA 4, HBD 3, PSA 119.05, QED 0.26
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: LRECQAAWBMLZRF-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 592.7, ALogP 5.01, HBA 5, HBD 2, PSA 108.05, QED 0.27
Compound (SMILES): CC(CS)C(=O)N1C(=O)CCC1C(=O)O
InChIKey: ORFGPZNJDHOWLV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 231.27, ALogP 0.15, HBA 4, HBD 2, PSA 74.68, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2nn(C)cc2C1
InChIKey: ZYHJZVYDYGLCOB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.57, ALogP 1.51, HBA 7, HBD 2, PSA 115.09, QED 0.54
Compound (SMILES): CC(=O)N1CC=C(c2ccc(O)c(O)c2)CC1
InChIKey: UMFUUSYHSYHHNV-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 233.27, ALogP 1.73, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): COc1cc(C2=CCN(C(C)=O)CC2)ccc1O
InChIKey: JXZNMXKUSHMRCH-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 247.29, ALogP 2.04, HBA 3, HBD 1, PSA 49.77, QED 0.87