lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC21
InChIKey: WIRHRVAPDHCAEN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
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 V117C mutant expressed in CHO cell membrane
Measurement: Ki = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(OCC3CC3)c(C(F)(F)F)cc21
InChIKey: YIRFZSGNXOJMIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 348.2, ALogP 3.45, HBA 3, HBD 1, PSA 54.46, QED 0.9
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: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 1 in SK-N-MC cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 5.39 nM (pChEMBL 8.270000457763672)
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-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 9.95 nM (pChEMBL 8)
Descriptors: MW 475.61, ALogP 4.36, HBA 6, HBD 1, PSA 67.33, QED 0.42
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: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 1 in SK-N-MC cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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-VKHMYHEASA-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 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
InChIKey: LWAFSWPYPHEXKX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 1.7, HBA 4, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: HTYFFCPFVMJTKM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 alpha-V-beta-3-mediated adhesion of human cells M21 cells
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
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), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 158.49 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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
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/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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 547.79, ALogP 8.08, HBA 5, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): CCCCCC(N)P(=O)(O)O
InChIKey: ODMTWOKJHVPSLP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
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: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: 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 = 50000 nM (pChEMBL 4.300000190734863)
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), Rattus norvegicus
UniProt: P30553
Assay: Tested in vitro by the gastrin binding assay for the competitive binding with iodinated gastrin for the gastrin receptors in AR42J cells
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
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: 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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 606.7, ALogP 0.4, HBA 8, HBD 7, PSA 221.81, QED 0.15
Compound (SMILES): CC(C)c1ccc2c(c1)CCN2C(=O)Nc1cccnc1
InChIKey: RPWNUVPNNDNAAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 281.36, ALogP 3.8, HBA 2, HBD 1, PSA 45.23, QED 0.91
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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 258.36, ALogP 2.92, HBA 2, HBD 1, PSA 52.89, QED 0.83
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 recombinant human Src kinase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 7.82 nM (pChEMBL 8.109999656677246)
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-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 227.27, ALogP 1.67, HBA 2, HBD 5, PSA 97.78, QED 0.38
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: RDOIQAHITMMDAJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
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 = 6.7 nM (pChEMBL 8.170000076293945)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 363.17, ALogP 3.35, HBA 4, HBD 1, PSA 88.37, QED 0.65
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), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 591.5, ALogP 5.58, HBA 5, HBD 2, PSA 100.63, QED 0.25
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C(c2ccc(C)cc2)c2ccc(C)cc2)CC1
InChIKey: BGURRFIDCHOENU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor-Antagonism in isolated rat heart ventricle. ( for S-enantiomer)
Measurement: Kd = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 314.39, ALogP 2.53, HBA 5, HBD 3, PSA 82.53, QED 0.52
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: Binding affinity to human wild type cyclophilin A expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by TR-FRET assay
Measurement: Kd = 6.9 nM (pChEMBL 8.15999984741211)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 439.51, ALogP 2.85, HBA 6, HBD 1, PSA 101.78, QED 0.37
Compound (SMILES): O=C1NCCN1CCN1CCCC(c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIKey: XTOXNGQJKCDLHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 388.51, ALogP 4.04, HBA 2, HBD 2, PSA 51.37, QED 0.69
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: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 601.66, ALogP 5.95, HBA 4, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2c(Cl)cccc21
InChIKey: FFZGCYLZSWYVRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 273.72, ALogP 3.33, HBA 2, HBD 1, PSA 45.23, QED 0.87
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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 274.36, ALogP 2.76, HBA 3, HBD 1, PSA 62.12, QED 0.9
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccc(Cl)c(Cl)c21
InChIKey: SUTFBUFCLSOFQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.17, ALogP 3.98, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): NCCc1ccc(O)c(O)c1F
InChIKey: SBSPPLWHVUCFSB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki ~ 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 171.17, ALogP 0.74, HBA 3, HBD 3, PSA 66.48, QED 0.57
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C(C#N)C(C)(C)C
InChIKey: QPLWPYRSFCLKPQ-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 272.39, ALogP 3.31, HBA 2, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2
InChIKey: WRJNCTCXXBJSPT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory effect against thromboxane A2 synthase binding to bovine platelets
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.55, ALogP 3.47, HBA 6, HBD 2, PSA 105.59, QED 0.52
Compound (SMILES): CSc1ccc2c(c1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: KBIGCTQWHDNTLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 319.82, ALogP 4.05, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): COC(=O)c1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: ZYAVZXUEXDSCMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 331.76, ALogP 3.12, HBA 4, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): CC(C)Oc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: NBZBBVVAKCCMHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.8, ALogP 4.12, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2ccc(C(F)(F)F)nc12
InChIKey: HBRLPTMZNRCNBL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.19, ALogP 5.22, HBA 4, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc2c(c1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: KGFDFBKKNJTMJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.83, ALogP 4.63, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(-c3ccccc3)ccc21
InChIKey: YSGSQACIWFDMAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 315.38, ALogP 4.34, HBA 2, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): CCOc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: MBRDIINAXPZGKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.78, ALogP 3.73, HBA 3, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): NC[C@@H](O)c1ccc(O)c(O)c1F
InChIKey: FOTRTWXNJQSQJS-ZCFIWIBFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): COC(=O)[C@@H](O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: PWXNZLBAEBLWJI-XWSJACJDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin when incubated with the compound for 3 min in batch 2
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.54, ALogP -0.3, HBA 7, HBD 4, PSA 147.98, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)Nc1cccnc1
InChIKey: UBANFLDYTKBOJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 253.31, ALogP 2.98, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CC(C)c1nc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)sc1Cl
InChIKey: FFDNDCRPDFIUAG-YZGDDWERSA-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 584.25, ALogP 8.98, HBA 5, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2
InChIKey: LBXVOPLYLDLZEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(C(F)(F)F)ccc21
InChIKey: JDEDDUYWHVGXBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 307.27, ALogP 3.7, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): COc1ccc(-c2csc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)n2)cc1
InChIKey: ABUORUUTGDPPSU-CFGRSBKHSA-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 613.85, ALogP 8.88, HBA 6, HBD 2, PSA 79.65, QED 0.15
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)c1
InChIKey: WUVJSEREYUFVKJ-ZBJMMJAPSA-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 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 601.81, ALogP 9.01, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: OWEVFHDZQFKJLN-ZRTHHSRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 617.66, ALogP 7.19, HBA 6, HBD 0, PSA 59.08, QED 0.18
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)C1
InChIKey: HEABXBKCOZEPLO-GASGPIRDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 615.69, ALogP 6.34, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NC)ccc21
InChIKey: SDDAWVZASDNIOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.023-0.041
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.4, ALogP 3.88, HBA 5, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)c([N+](=O)[O-])c2[nH]c1=O
InChIKey: CHFSOFHQIZKQCR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 276.04, ALogP 1.43, HBA 4, HBD 2, PSA 108.86, QED 0.47
Compound (SMILES): CC(COc1ccccc1F)NC(=O)C(C#N)C(C)(C)C
InChIKey: OWBOTHLJLVKRNW-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 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 292.35, ALogP 2.9, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CC(COc1cccc(F)c1)NC(=O)[C@@H](C#N)C(C)(C)C
InChIKey: UFAYYMNIGDXDIT-SBXXRYSUSA-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 292.35, ALogP 2.9, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CNC[C@H](O)c1cc(O)c(O)cc1F
InChIKey: DKBXREAGJFVVAP-VIFPVBQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CCC1(C(=O)N[C@H](C)c2ccc(Cl)cc2)C(C)C1(Cl)Cl
InChIKey: RXDMAYSSBPYBFW-NAUIOFCNSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 334.67, ALogP 4.74, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1ccc2c(c1I)CCN2C(=O)Nc1cccnc1
InChIKey: IFMKJNSSPPAQOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.2, ALogP 3.59, HBA 2, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1F
InChIKey: HGZKLMFEVVYGMO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity against beta-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of Dihydro-[3H]-alprenolol
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1F
InChIKey: HGZKLMFEVVYGMO-ZETCQYMHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CC[C@]1(C(=O)NC(C)CCc2ccccc2)C(C)C1(Cl)Cl
InChIKey: GRWWSKXCVNWJJF-SEEARECTSA-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 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 328.28, ALogP 4.34, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
InChIKey: JBMKAUGHUNFTOL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.73, ALogP -0.06, HBA 5, HBD 2, PSA 118.69, QED 0.75
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1F
InChIKey: FOTRTWXNJQSQJS-LURJTMIESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]prazosin from human adrenergic beta2 receptor N293F mutant expressed in CHO cell membrane
Measurement: Ki = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Cc1ccc2c(c1Br)CCN2C(=O)Nc1cccnc1
InChIKey: NLNBNROVVZQUSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.2, ALogP 3.75, HBA 2, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): CC(=O)OCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: UDCKYZWYMWECQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 4.06, HBA 5, HBD 0, PSA 65.37, QED 0.61
Compound (SMILES): Cc1c(Cl)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: KNSJGVMOBINZFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.84, ALogP 4.65, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): Cc1c(Br)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: YAGVGZRCFDSMDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.29, ALogP 4.76, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): Cc1cc2c(cc1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: XNRDHEFXDKDCMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 287.75, ALogP 3.64, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CC[C@]1(C(=O)NCCCc2ccccc2)C(C)C1(Cl)Cl
InChIKey: VRBLYARLVZCPBC-WPZCJLIBSA-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 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 314.26, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(C3CCCC3)cs2)c1
InChIKey: NQZKBKBKFQKUAI-QZOFMVIASA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 575.84, ALogP 8.86, HBA 5, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): CNC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-SECBINFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2c1ccc(Cl)c2Cl
InChIKey: ZDDXCYKFUQNTQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 308.17, ALogP 3.98, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccccc21
InChIKey: ODXHNGJYIWHPAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.28, ALogP 2.68, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: BFHQGCXVEJLAPS-XDZXDJIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 547.52, ALogP 5.24, HBA 6, HBD 0, PSA 59.08, QED 0.33
Compound (SMILES): Cc1ccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)cc1-c1ccco1
InChIKey: MUGWAZFPVOJGSV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.49, ALogP 6.98, HBA 4, HBD 1, PSA 45.84, QED 0.3
Compound (SMILES): Cc1c(CN(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IOUKACTYDLOGHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.49, ALogP 4.06, HBA 4, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: LFISDUDYQBWOKG-FIWUVGJJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 1A)
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 592.62, ALogP 3.39, HBA 8, HBD 3, PSA 158.82, QED 0.19
Compound (SMILES): CSc1cc2c(cc1Br)CCN2C(=O)Nc1cccnc1
InChIKey: NNCRFNLFHJBBBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.27, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): c1ccc(CCN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1
InChIKey: HQXCPXHVSRWLFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.54, ALogP 6.26, HBA 1, HBD 1, PSA 19.03, QED 0.43
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(F)ccc3c2C2CCCNC2)cc1
InChIKey: VMCOPKACEUYYIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.36, ALogP 4.58, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: UFWVDYDZMXVCCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 287.75, ALogP 3.64, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SUFUKZSWUHZXAV-BTJKTKAUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): OC(CN(Cc1ccc(N2CCOCC2)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: LFEQRRUBHUAAAB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 538.57, ALogP 6.51, HBA 6, HBD 1, PSA 58.31, QED 0.26
Compound (SMILES): CC1=C(C(=O)NCC(C)CN2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: VSLQTFZJPROMOL-BDPMCISCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.59, ALogP 3.55, HBA 5, HBD 2, PSA 98.12, QED 0.6
Compound (SMILES): Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor expressed in 293 cells using [3H]mesulergine
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CSc1c(Cl)cc2c(c1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: GUPRPPNDFYELMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 354.26, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): Cc1c(Cl)cc2c(c1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: MCMJACABBYFBRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.19, ALogP 4.29, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CC(C)(C)c1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: NJCWASKCTHVLLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.83, ALogP 4.63, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(Cl)c(C(F)(F)F)cc21
InChIKey: PDBHPNFGDHQUIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 341.72, ALogP 4.35, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CCCNC2)cc1
InChIKey: FYHCOUIJWCQUMZ-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 = 0.99 nM (pChEMBL 9)
Descriptors: MW 276.38, ALogP 4.3, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CC(C)(C)c1csc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1
InChIKey: OHLNSLXHVDAVHC-NCJIYNIUSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 563.83, ALogP 8.5, HBA 5, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): Cc1cc2c(cc1I)N(C(=O)Nc1cccnc1)CC2
InChIKey: JCRAEXACIZJAKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 379.2, ALogP 3.59, HBA 2, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Br)N(C(=O)Nc1cccnc1)CC2
InChIKey: LOLNBESEFOMRHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.2, ALogP 3.75, HBA 2, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: ZQCNGXUHVDDWMJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 437.59, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)Cc2ccc(C)cc2)CC1
InChIKey: RLWVXIUJPCHTSK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 408.54, ALogP 3.25, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCn3ccc4ccccc43)cc2)S1
InChIKey: PCAZCAZVHLGDBA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of recombinant human FFAR1 expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium flux measured after 20 secs for 100 secs by FLIPR assay
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.44, ALogP 3.61, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCCc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: GYVNZUJLZLMDFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.8, ALogP 4.28, HBA 2, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: OUQBLYJEKPCIMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 301.78, ALogP 3.89, HBA 2, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CN1CCCCC1c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YKKPUIDGSXNPRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 290.41, ALogP 4.99, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2cccc(F)c2)C(C)C1(Cl)Cl
InChIKey: MHGSLISIVPHOOR-MKOUYDOKSA-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 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 348.25, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.79