lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC(N)P(=O)(O)O
InChIKey: YRCIJTKAYRSRQF-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was tested for inhibition of Leucine aminopeptidase isolated from porcine kidney; Inhibitor exhibits slow-binding behavior(k on <=1000Me-1Se-1)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 209.23, ALogP 1.81, HBA 2, HBD 3, PSA 83.55, QED 0.44
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CSc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: ZXTSTZUERUGEPU-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.48, ALogP 2.25, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CSCCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: DHQXBKIHWXJRQL-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.54, ALogP 2.44, HBA 5, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1-c1ccccc1
InChIKey: WEODFLYEFWLRGL-MDZDMXLPSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.68, ALogP 9.33, HBA 1, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): Cc1cc2nc(O)c(O)nc2c([N+](=O)[O-])c1Cl
InChIKey: ZCBQDFMPTQFPEB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 255.62, ALogP 1.91, HBA 6, HBD 2, PSA 109.38, QED 0.59
Compound (SMILES): OC(CNc1ccc(I)cc1)CON=C(C1CC1)C1CC1
InChIKey: HYMRIWGOEMUUFN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.26, ALogP 3.26, HBA 4, HBD 2, PSA 53.85, QED 0.4
Compound (SMILES): Cc1c(Cl)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: CODLITRXBIRDTG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 255.62, ALogP 1.91, HBA 6, HBD 2, PSA 109.38, QED 0.59
Compound (SMILES): Cc1c(Br)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: VDJXQWGIDBTVDQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 300.07, ALogP 2.02, HBA 6, HBD 2, PSA 109.38, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BOSWYVHWZQPZMM-LJWNLINESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was tested for in vitro inhibition of the binding of [125I](Nle11)-HG-13 to Histamine H2 receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 769.88, ALogP 0.84, HBA 10, HBD 9, PSA 271.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(NCCNCC(O)COc2cccc3c2SCC(=O)N3)ccc1Cl
InChIKey: KKQBSEGENLKPKF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 487, ALogP 1.47, HBA 8, HBD 5, PSA 142.78, QED 0.32
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: ALIVLIRXIXMMMU-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.46, ALogP 1.31, HBA 7, HBD 4, PSA 165.58, QED 0.37
Compound (SMILES): CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: SJEBAWHUJDUKQK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.27, ALogP 3.02, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): COc1cccc2c1CCC1CN(CCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: JSVIAXKQDMQOAP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.59, ALogP 3.97, HBA 6, HBD 1, PSA 67.33, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C(N)=O)ccc54)c3=O)C[C@@H]21
InChIKey: PAECRPIUSNYFKV-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 490.59, ALogP 2.67, HBA 7, HBD 2, PSA 110.42, QED 0.45
Compound (SMILES): CC(C)C[C@@H](N)P(=O)(O)O
InChIKey: HGCAUCAWEADMPM-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 167.15, ALogP 0.49, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C#N)ccc54)c3=O)C[C@@H]21
InChIKey: BEGSWXFCPNJFKG-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(OC)cc1OC
InChIKey: UZWCZFXAXOVWRU-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.63, ALogP 7.68, HBA 3, HBD 1, PSA 47.56, QED 0.2
Compound (SMILES): CCCCCCCCCCC(CC)(CC)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: YGBSTQAFMMAWFS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.62, ALogP 6.99, HBA 4, HBD 1, PSA 56.79, QED 0.29
Compound (SMILES): CCCCC1=NC(=O)C2(CCCC2)CN1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HPKBDPLTOMFZCE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro inhibition of specific binding of [125I]AII to Angiotensin II receptor, type 1 from rat liver membrane
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.54, ALogP 5.54, HBA 3, HBD 1, PSA 69.97, QED 0.64
Compound (SMILES): NC[C@@H]1CC(=O)NO1
InChIKey: ZHCZZTNIHDWRNS-VKHMYHEASA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: In vitro inhibition of [3H]GABA binding to Gamma-aminobutyric acid receptor of rat brain synaptic membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 116.12, ALogP -1.23, HBA 3, HBD 2, PSA 64.35, QED 0.45
Compound (SMILES): CC(CC(F)(F)F)c1csc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1
InChIKey: HMYDQFIFEYRCEM-PPYVWOIESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 617.8, ALogP 9.26, HBA 5, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(CSc3ccccc3)cs2)c1
InChIKey: UJNNARZFPPTALZ-LKCJCFKCSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 629.91, ALogP 9.5, HBA 6, HBD 2, PSA 70.42, QED 0.13
Compound (SMILES): Cc1c(F)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: SOCRPAQCLKSSLO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 239.16, ALogP 1.4, HBA 6, HBD 2, PSA 109.38, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C\Cn1ccnc1)c1ccccc1CO2
InChIKey: JXRWSKFOTOHQDH-IDUWFGFVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 332.36, ALogP 3.61, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1
InChIKey: KAUNIQRDKRGOCV-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.48, ALogP 1.31, HBA 7, HBD 4, PSA 165.58, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PUKHDJJWANHWKN-IUCAKERBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was tested for in vitro inhibition of the binding of [125I](Nle11)-HG-13 to Histamine H2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.44, ALogP 0.08, HBA 6, HBD 4, PSA 147.82, QED 0.45
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccccc1)P(=O)(O)O
InChIKey: FQCNOURLMNHAQN-MRVPVSSYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 201.16, ALogP 0.69, HBA 2, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC21
InChIKey: WIRHRVAPDHCAEN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.51, ALogP 2.84, HBA 5, HBD 2, PSA 83.12, QED 0.52
Compound (SMILES): NC[C@H](O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-QMMMGPOBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]prazosin from human adrenergic beta2 receptor expressed in CHO cell membrane
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): NCCc1cc(O)c(O)cc1F
InChIKey: WPKXGJXEAGYSBQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 171.17, ALogP 0.74, HBA 3, HBD 3, PSA 66.48, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(OCC3CC3)c(C(F)(F)F)cc21
InChIKey: YIRFZSGNXOJMIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.37, ALogP 4.48, HBA 3, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): COc1cc2c(cc1Br)N(C(=O)Nc1cccnc1)CC2
InChIKey: KBSISIFQVSBHPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.2, ALogP 3.45, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): NC[C@H]1CC(=O)NO1
InChIKey: ZHCZZTNIHDWRNS-GSVOUGTGSA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: In vitro inhibition of [3H]GABA binding to Gamma-aminobutyric acid receptor of rat brain synaptic membranes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 116.12, ALogP -1.23, HBA 3, HBD 2, PSA 64.35, QED 0.45
Compound (SMILES): COc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1
InChIKey: QMSDCVRXVFCLRL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonistic activity against mice melanocortin 4 receptor using [125I][NDP]-R-MSH as radioligand in a membrane filtration assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.33, ALogP 4.49, HBA 4, HBD 1, PSA 33.62, QED 0.76
Compound (SMILES): Clc1cc(CSc2ccccc2C2=NCCCN2)c(Cl)s1
InChIKey: LTWCBBRXEBVHTH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonistic activity against mice melanocortin 4 receptor using [125I][NDP]-R-MSH as radioligand in a membrane filtration assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.33, ALogP 5.09, HBA 4, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIKey: YXEWOFIFVMEZPI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 492.02, ALogP 3.54, HBA 3, HBD 5, PSA 120.1, QED 0.16
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(oc5ccccc54)c3=O)CC21
InChIKey: BGHNZJFYSHXJFO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 431.49, ALogP 3.11, HBA 6, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): COc1cccc2c1CCC1CN(CCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: PJUNYVKXGHDWBR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 475.61, ALogP 4.36, HBA 6, HBD 1, PSA 67.33, QED 0.42
Compound (SMILES): CC(C)(C)Nc1cccc2c1SC(OCCCO)C(=O)N2
InChIKey: ODGMFGYYJUFXAE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.42, ALogP 2.67, HBA 5, HBD 3, PSA 70.59, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCNCC(O)COc2cccc3c2SCC(=O)N3)ccc1Cl
InChIKey: UGQSGQACSVHJAZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 515.01, ALogP 0.79, HBA 8, HBD 5, PSA 159.85, QED 0.29
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccc(Cl)cc1)C(=O)N[C@H]1CCc2ccccc21
InChIKey: GUAYHTLGOSYHNP-IHSPPPAMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.06, ALogP 4.02, HBA 3, HBD 5, PSA 120.1, QED 0.16
Compound (SMILES): CSc1cc2c(cc1Br)N(C(=O)Nc1cccnc1)CC2
InChIKey: VFDSFIDQQPMNEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.27, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): NC[C@H](O)CC(=O)O
InChIKey: YQGDEPYYFWUPGO-GSVOUGTGSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human recombinant GABAc rho1 receptor expressed in Xenopus laevis oocytes at -60mV by two-electrode voltage clamp method
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): NC[C@@H](O)CC(=O)O
InChIKey: YQGDEPYYFWUPGO-VKHMYHEASA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: In vitro inhibition of [3H]GABA binding to Gamma-aminobutyric acid receptor of rat brain synaptic membranes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(c1)C(NCc1cccnc1)c1ccccc1CO2
InChIKey: GUAVXMUJVVEXBF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 346.39, ALogP 3.55, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](C)/C=C/[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIKey: NYQBRFHRJUDMLB-KZMSBMNFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 474.6, ALogP 2.67, HBA 6, HBD 2, PSA 110.8, QED 0.36
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)o3)O[C@@H]1C2
InChIKey: HPDQISLSNJJTKU-SAGWSTNZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 478.4
Compound (SMILES): CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: OLNMZHAKEQTRPW-MRXNPFEDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 472.52, ALogP 2.78, HBA 8, HBD 4, PSA 152.95, QED 0.35
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
InChIKey: LWAFSWPYPHEXKX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 292.38, ALogP 1.7, HBA 4, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): C=CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: SUBVPGRHSNCYAQ-QGZVFWFLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 484.53, ALogP 2.95, HBA 8, HBD 4, PSA 152.95, QED 0.3
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: HTYFFCPFVMJTKM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)Nc1cc(Cl)cc(Cl)c1
InChIKey: BUXACHZAYWAZJL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: PFVMJIRCZWUUMJ-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.47, ALogP 1.65, HBA 7, HBD 4, PSA 165.58, QED 0.32
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc([N+](=O)[O-])ccc21
InChIKey: VBIZDMWYWUAKCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.27, ALogP 2.58, HBA 4, HBD 1, PSA 88.37, QED 0.68
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nccs2)c1
InChIKey: RLWMBQHEEZGCGR-BQJUAITNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 507.72, ALogP 7.2, HBA 5, HBD 2, PSA 70.42, QED 0.27
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(O)cc(OC)cc1OC
InChIKey: UCKSZWKYQQCGAI-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.63, ALogP 7.39, HBA 4, HBD 2, PSA 67.79, QED 0.14
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(C3CC3)cs2)c1
InChIKey: FBFZTGWXXCGIHM-MGUPHCMFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 547.79, ALogP 8.08, HBA 5, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)B(O)O
InChIKey: VOZOROWVUKXIAL-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 354.22
Compound (SMILES): CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: DAEFUOXKPZLQMM-AUDZWCKFSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCCCCC(N)P(=O)(O)O
InChIKey: ODMTWOKJHVPSLP-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 181.17, ALogP 1.03, HBA 2, HBD 3, PSA 83.55, QED 0.44
Compound (SMILES): CC(C)C[C@H](N)P(=O)(O)O
InChIKey: HGCAUCAWEADMPM-RXMQYKEDSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 167.15, ALogP 0.49, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PXSQBRBIFHOIGT-FHWLQOOXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 549.65, ALogP 1.29, HBA 7, HBD 6, PSA 192.71, QED 0.22
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: AOXOCDRNSPFDPE-UKEONUMOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested in vitro for gastrin binding to gastrin receptors from guinea pig gastric glands
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 2116.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JHECZIRGDUWXEY-UFYCRDLUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 606.7, ALogP 0.4, HBA 8, HBD 7, PSA 221.81, QED 0.15
Compound (SMILES): CC(C)C(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1F)c1ccccc1
InChIKey: CZXRBWOGEFTFQZ-LOPWJBSJSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 372.42, ALogP 4.39, HBA 3, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): CC(C)c1ccc2c(c1)CCN2C(=O)Nc1cccnc1
InChIKey: RPWNUVPNNDNAAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.36, ALogP 3.8, HBA 2, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cccc1C(C)C
InChIKey: PKZYGOOSQHFETJ-OUKQBFOZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.69, ALogP 9.09, HBA 1, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): CC(C)(C)C(C#N)C(=O)NCCCc1ccccc1
InChIKey: NQTLVOZBUNWPRM-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 258.36, ALogP 2.92, HBA 2, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: KIULGBCXKSTGQP-BUHFOSPRSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.74, ALogP 9.91, HBA 1, HBD 1, PSA 29.1, QED 0.18
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(CC)cccc1CC
InChIKey: RNRHGLUMOKYNIA-BUHFOSPRSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.69, ALogP 8.79, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: QXWCRBMAGJJKTO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 529.47, ALogP 6.67, HBA 7, HBD 1, PSA 79.64, QED 0.31
Compound (SMILES): COc1cccc2c1C1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC1CC2
InChIKey: AUTDQXWEIXAWCN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: SMGPPOYWLBSXLR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): N=C(N)NC(=N)Nc1ccc2ccccc2c1
InChIKey: RDLIBCPWPNCFBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.27, ALogP 1.67, HBA 2, HBD 5, PSA 97.78, QED 0.38
Compound (SMILES): CCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CCCCCC1
InChIKey: YHCQLBBUXGFCKS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.66, ALogP 7.52, HBA 4, HBD 1, PSA 56.79, QED 0.24
Compound (SMILES): CN(CC(O)CON=C(C1CC1)C1CC1)c1ccccc1
InChIKey: ZJOXSNGTCIQTEK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 2.68, HBA 4, HBD 1, PSA 45.06, QED 0.59
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: RDOIQAHITMMDAJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): OC(CNc1nc2ccccc2s1)CON=C(C1CC1)C1CC1
InChIKey: PYPOMZTYAJHLIY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 3.26, HBA 6, HBD 2, PSA 66.74, QED 0.58
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(-c3ccccc3)cs2)c1
InChIKey: QLXNVNPUXWHBBN-LILAQJHVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 583.82, ALogP 8.87, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(Cl)c(Cl)cc21
InChIKey: NUYRXFCMGKSSNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.17, ALogP 3.98, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(Br)cc([N+](=O)[O-])c21
InChIKey: GCSYFCZMBMXWCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.17, ALogP 3.35, HBA 4, HBD 1, PSA 88.37, QED 0.65
Compound (SMILES): Oc1nc2cc3c(cc2nc1O)CCC3
InChIKey: NRUWYCSEGOFESG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 202.21, ALogP 1.53, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1
InChIKey: QYJPWTXOORHKCK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(O)c(N=O)c(O)nc2c1
InChIKey: GTUCKKXMLWAYQF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 218.21, ALogP 2.66, HBA 5, HBD 2, PSA 82.78, QED 0.72
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: SDBWRECQXWSXIO-LEAFIULHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 558.53, ALogP 5.13, HBA 5, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: VEAVPXNJUXKCMP-SFTDATJTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 543.47, ALogP 4.14, HBA 5, HBD 2, PSA 113.01, QED 0.52
Compound (SMILES): Oc1ccc(CCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: VFERYMAJLJQGAI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 292.38, ALogP 3.47, HBA 2, HBD 2, PSA 39.26, QED 0.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: XVFGXBXVSHPQNQ-OALUTQOASA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 501.39, ALogP 2.97, HBA 5, HBD 2, PSA 113.01, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIKey: XZERMVBWFJENLS-MHWRWJLKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 591.5, ALogP 5.58, HBA 5, HBD 2, PSA 100.63, QED 0.25
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC1CCCCC1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: CFZGSSOHBJPZAD-HXAJWNEWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 580.68, ALogP 3.98, HBA 8, HBD 3, PSA 158.82, QED 0.23
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C(c2ccc(C)cc2)c2ccc(C)cc2)CC1
InChIKey: BGURRFIDCHOENU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 498.67, ALogP 5.15, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): COc1cc2c(cc1C(F)(F)C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: JXNUPTWGJIOCQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.31, ALogP 4.34, HBA 3, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): OC(CNc1nc2ccccc2[nH]1)CON=C(C1CC1)C1CC1
InChIKey: ZQIPEWCLUZKOGR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.53, HBA 5, HBD 3, PSA 82.53, QED 0.52
Compound (SMILES): NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: GHXMSCWAYSZCMW-BBWFWOEESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin when incubated with the compound for 3 min
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 402.5, ALogP -0.72, HBA 5, HBD 4, PSA 156.9, QED 0.18
Compound (SMILES): CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C
InChIKey: ONJZYZYZIKTIEG-CFBQITSMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1090.41
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCNC(=O)CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JVWYCGQDBYDWDA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.51, ALogP 2.85, HBA 6, HBD 1, PSA 101.78, QED 0.37
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: SPYRCTMYBNFJRX-ROUUACIJSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 487.36, ALogP 2.66, HBA 5, HBD 3, PSA 124.01, QED 0.55
Compound (SMILES): Cc1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1
InChIKey: ZRPDPKYZSUQWJP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 221.17, ALogP 1.26, HBA 6, HBD 2, PSA 109.38, QED 0.55
Compound (SMILES): O=C1NCCN1CCN1CCCC(c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIKey: XTOXNGQJKCDLHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.51, ALogP 4.04, HBA 2, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): CCc1c(Cl)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: KXUOIKKMTQPTBE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 269.64, ALogP 2.17, HBA 6, HBD 2, PSA 109.38, QED 0.64
Compound (SMILES): CCc1cc2nc(O)c(O)nc2c([N+](=O)[O-])c1Cl
InChIKey: DVJBOOXNZRWAJZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 269.64, ALogP 2.17, HBA 6, HBD 2, PSA 109.38, QED 0.64
Compound (SMILES): CCc1cc2nc(O)c(O)nc2c([N+](=O)[O-])c1Br
InChIKey: QMDXUPMQMIYWSB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 314.1, ALogP 2.27, HBA 6, HBD 2, PSA 109.38, QED 0.65
Compound (SMILES): O=Nc1c(O)nc2ccc(Cl)c(Cl)c2c1O
InChIKey: VAWWXAMUXVYWJP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 259.05, ALogP 3.35, HBA 5, HBD 2, PSA 82.78, QED 0.77
Compound (SMILES): CC(C)C[C@H](CC(=O)CCCCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: MGJBWHOMCZJWHQ-YADHBBJMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity of compound against recombinant human Calpain 1
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 387.56, ALogP 4.75, HBA 3, HBD 1, PSA 63.24, QED 0.37
Compound (SMILES): CCNC(=O)C(CC(C)C)NC(=O)[C@@H](CC(=O)C1c2ccccc2Oc2ccccc21)CC(C)C
InChIKey: WPVDDXPJBLJKSZ-PPUHSXQSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity of compound against recombinant human Calpain 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.63, ALogP 5.21, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: RNZDANXNAQIPPL-VKONIRKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 601.66, ALogP 5.95, HBA 4, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): CC(C)(c1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)O1
InChIKey: MWLRATIOXKPXKT-ZVRDNIFASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 613.75, ALogP 7.68, HBA 6, HBD 3, PSA 126.18, QED 0.12
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2c(Cl)cccc21
InChIKey: FFZGCYLZSWYVRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.72, ALogP 3.33, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(Cl)ccc21
InChIKey: BYXYRVSXGVLRKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.72, ALogP 3.33, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CC(C)(Cc1ccc(N)cc1)NCC(O)CON=C(C1CC1)C1CC1
InChIKey: OMJNSZGKDGPODS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.49, ALogP 2.73, HBA 5, HBD 3, PSA 79.87, QED 0.35
Compound (SMILES): CC(COc1ccccc1)NC(=O)C(C#N)C(C)(C)C
InChIKey: RHFCYORLEUNWBK-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 274.36, ALogP 2.76, HBA 3, HBD 1, PSA 62.12, QED 0.9