lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)Nc1ccc(Cl)cn1
InChIKey: BYADCCXASMUGBG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 170.6, ALogP 1.04, HBA 2, HBD 3, PSA 74.79, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC2(CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O)C(N)=O
InChIKey: KMXAKISPLJTOKV-VWMUTNEVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 764.01, ALogP 1.91, HBA 8, HBD 5, PSA 197.03, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1CCC2(CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O)C(N)=O
InChIKey: KMXAKISPLJTOKV-OYCKBVJSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 764.01, ALogP 1.91, HBA 8, HBD 5, PSA 197.03, QED 0.13
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1C
InChIKey: DXOQUXIEIBVQHC-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 231.25, ALogP 2.25, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): C(\Cn1ccnc1)=C1\CCCc2sccc21
InChIKey: RUTWVMBTFHJSGO-NYYWCZLTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 230.34, ALogP 3.36, HBA 3, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): C(\Cn1ccnc1)=C1/CCCc2occc21
InChIKey: AHZCDINNUVENGR-WCIBSUBMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 214.27, ALogP 2.9, HBA 3, HBD 0, PSA 30.96, QED 0.77
Compound (SMILES): CC(C)c1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: RBBWJPSVIWZVCJ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 21978.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 245.28, ALogP 2.75, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): Oc1cc(Nc2ccc(Br)cc2)nc(O)n1
InChIKey: KVJLEUZMCGNFGQ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.1, ALogP 2.39, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C1CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1
InChIKey: OBCMJQIOJSEAIS-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.57, ALogP 5.45, HBA 5, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CN(c1ccccc1C1CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1)S(C)(=O)=O
InChIKey: ZGOIUIRYGONMSH-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 604.6, ALogP 5.47, HBA 5, HBD 1, PSA 78.95, QED 0.31
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2NS1(=O)=O)NO
InChIKey: MNAUWMOCDLCGGF-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.72, ALogP 0.32, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): CC(C)c1cc(Cl)cc(C(C)C)c1O
InChIKey: ZRTAKZQCHCQFAB-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Direct activation of chloride current in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 212.72, ALogP 4.29, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): O=C(CN1Cc2c(Br)cccc2N(CC2CC2)S1(=O)=O)NO
InChIKey: PFNDNHVINJSDGW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.26, ALogP 1.23, HBA 4, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: ODBSRLCISKGYTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 4.57, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(F)cc2)cc1
InChIKey: JAQSXADRWSRLBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.38, ALogP 3.81, HBA 2, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(C)=O)cc1
InChIKey: SSWYRLKEHKZJPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.39, ALogP 2.03, HBA 7, HBD 2, PSA 111.02, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C(C)=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: FYSOMEMGLOCHIM-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.38, ALogP 1.2, HBA 4, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): c1cnc2c(c1)C(n1ccnc1)CCC2
InChIKey: QFNKKYLTOSVDJG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 199.26, ALogP 2.2, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCNCN2C1=O
InChIKey: HTIWTPWTPBGFAS-ANFHIVLNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 741.93, ALogP 1.85, HBA 7, HBD 3, PSA 151.47, QED 0.41
Compound (SMILES): O=C(c1ccc(OCc2ccccc2)cc1)N(O)CCc1ccccc1
InChIKey: XVTVLULNRPUGAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase using guinea pig supernatant
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.41, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: RCHZNZRDPVGELR-VVZGZWEYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 > 3570 nM (pChEMBL 5.447000026702881)
Descriptors: MW 697.9, ALogP 0.55, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: SDCUSWPPZCMQOD-XDIGFQIYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 737.97, ALogP 1.43, HBA 8, HBD 6, PSA 205.82, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O)C(N)=O
InChIKey: WJFJFADCVKZJIW-JZYZJWFTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 723.94, ALogP 1.04, HBA 8, HBD 6, PSA 205.82, QED 0.11
Compound (SMILES): CCC(Cc1ccccc1)N(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: JTKIBFZRUHVVOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(F)c(Cl)c1
InChIKey: RTAQFGKNOBTYEX-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 490.92, ALogP 2.02, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): COc1cccnc1N=C(N)N
InChIKey: KYOAHTSCQYDWSK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 166.18, ALogP 0, HBA 3, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): c1cn(CCC2CCCc3occc32)cn1
InChIKey: MVVKZSDUMIXCAZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 216.28, ALogP 2.99, HBA 3, HBD 0, PSA 30.96, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1Cl
InChIKey: AGODMOHWZKRIGR-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 839.46 nM (pChEMBL 6.079999923706055)
Descriptors: MW 251.67, ALogP 2.59, HBA 5, HBD 3, PSA 78.27, QED 0.76
Compound (SMILES): Oc1cc(Nc2ccc3c(c2)CCC3)nc(O)n1
InChIKey: CVUMGFDAIXWWCV-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the presence of dGTP using DNA Polymerase assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 243.27, ALogP 2.12, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): Oc1cc(Nc2cccc(Cl)c2)nc(O)n1
InChIKey: VQANRUQCNDDHCV-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.65, ALogP 2.28, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): Cc1cc(Nc2cc(O)nc(O)n2)ccc1N
InChIKey: HTNZTLICIWTAFB-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 232.24, ALogP 1.52, HBA 6, HBD 4, PSA 104.29, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: DYJXKHJKHDHNON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.4, ALogP 4.85, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)n1
InChIKey: QSZCSMSUKRGFOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.34, ALogP 1.25, HBA 7, HBD 0, PSA 94.81, QED 0.52
Compound (SMILES): O=C1c2cc(NCCO)ccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
InChIKey: LXIJUEWJGNSKTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.42, ALogP 0.82, HBA 7, HBD 3, PSA 107.86, QED 0.63
Compound (SMILES): NCCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: XCKNQXMOVDHCKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.43, ALogP 0.78, HBA 7, HBD 3, PSA 113.65, QED 0.63
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: ZFUKPZOQUMPCIJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.34, ALogP 2.57, HBA 7, HBD 2, PSA 111.02, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: GATWXZCVAPEINN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 322.37, ALogP 2.03, HBA 7, HBD 2, PSA 111.02, QED 0.71
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 242.23, ALogP -1.51, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C1OC1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: NQNOUICJQDLKBY-NNOQJNSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition activity against HIV-1 protease
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 748.92, ALogP 6.11, HBA 7, HBD 4, PSA 147.39, QED 0.09
Compound (SMILES): CCc1cc(Nc2cc(O)nc(O)n2)ccc1C
InChIKey: GNENZJCWXXDRKE-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).
Measurement: Ki = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 245.28, ALogP 2.5, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): c1cc2ccc(Cn3ccnc3)cc2cn1
InChIKey: SIZZGSWTNCSETD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 209.25, ALogP 2.48, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): CCc1cccc(Nc2cc(O)nc(O)n2)c1
InChIKey: RFKOQVWQIOZRDE-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 231.25, ALogP 2.19, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): CCc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: QDFVIAQLFRVLQD-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.25, ALogP 2.19, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): Cc1cccc(Nc2cc(O)nc(O)n2)c1
InChIKey: STFBFOVWNBTISN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.23, ALogP 1.94, HBA 5, HBD 3, PSA 78.27, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: CUIDMPSXUBHFLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.85, ALogP 5.36, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)ccc1F
InChIKey: OQARYRSGLRPZDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.39, ALogP 4.39, HBA 2, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)cc1
InChIKey: NKJRRVBTMYRXRB-YANBTOMASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: AQASGOHUMGAWJJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 419.49, ALogP 2, HBA 6, HBD 2, PSA 86.36, QED 0.52
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: IYLUJXJVFRCGSA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 450.6, ALogP 7.15, HBA 2, HBD 1, PSA 53.17, QED 0.17
Compound (SMILES): CC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: OSWHAJUIPNBZGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 308.35, ALogP 2, HBA 7, HBD 3, PSA 119.81, QED 0.63
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc2ccccc2c1
InChIKey: XVMYUHGKEGJVTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 330.4, ALogP 2.98, HBA 6, HBD 2, PSA 93.95, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc4ccccc4c3)ccc2n1
InChIKey: QZFNYULCWRTRSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)c1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: PLIHJANRRMFJCC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.38, ALogP 0.97, HBA 7, HBD 0, PSA 121.25, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCCCN2C1=O
InChIKey: WCNGAVKBHXZVJO-FJVAKGSSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): Oc1cc(Nc2cccc(I)c2)nc(O)n1
InChIKey: NUGFPABWAOETRO-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 329.1, ALogP 2.24, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): Cc1cc(Nc2cc(O)nc(O)n2)ccc1Br
InChIKey: WVTSCLAJVZVRSW-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 849.18 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.12, ALogP 2.7, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: XYPOZNYKHAQGHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.39, ALogP 4.09, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2N(Cc2ccccc2)S1(=O)=O)NO
InChIKey: AMIXMTXISAZXBZ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.84, ALogP 1.91, HBA 4, HBD 2, PSA 89.95, QED 0.62
Compound (SMILES): N=C(N)Nc1ccncc1
InChIKey: KYWBDNUGPOARAZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Ability to inhibit human plasmin using Chromozym-PL as substrate
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 136.16, ALogP 0.39, HBA 2, HBD 3, PSA 74.79, QED 0.39
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(=O)NCCOc3cc(C(=N)N)ccc3CC(=O)C(=O)O)cc2)CC1
InChIKey: FHFSPTIZGMTHQV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.56, ALogP 1.82, HBA 7, HBD 5, PSA 178.89, QED 0.13
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c(I)n2C
InChIKey: SSMGLPFXFMFFBY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 372.21, ALogP 2.47, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIKey: KMEOJAOSGFIULV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]prazosin from rat cortical membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.49, ALogP 2, HBA 6, HBD 2, PSA 86.36, QED 0.52
Compound (SMILES): O=C(CCCc1ccccc1)N(O)CCc1ccccc1
InChIKey: SFUOMWLKDAEHOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase using guinea pig supernatant
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 283.37, ALogP 3.47, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CN(O)C(=O)Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: DDUDJLAELMWWHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.36, ALogP 3.2, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cccc2ccccc12
InChIKey: YKSUMKODGROPHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.39, ALogP 2.98, HBA 6, HBD 2, PSA 93.95, QED 0.6
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
InChIKey: JPICKYUTICNNNJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2n1
InChIKey: KZQPPNIWGDASNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 333.42, ALogP 3.63, HBA 6, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc4ccccc34)ccc2n1
InChIKey: KUKKYMVHCDIMNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 333.42, ALogP 3.63, HBA 6, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: YGOZTDLAUVOPMF-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Ic1cncc(O[C@H]2CCN2)c1
InChIKey: KSOZTGQWGPTPSV-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 276.08, ALogP 1.38, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2O3)n1
InChIKey: NNBGZCVFDBOJQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.33, ALogP 1.82, HBA 7, HBD 0, PSA 86.97, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1
InChIKey: YOMYRRDBIFKPJV-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.48, ALogP 5.03, HBA 5, HBD 1, PSA 54.04, QED 0.4
Compound (SMILES): O=C(CN1Cc2c(Br)cccc2NS1(=O)=O)NO
InChIKey: DGNVJCMNJJWGBV-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.17, ALogP 0.43, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(-c3nnc(C)o3)cc1S2(=O)=O
InChIKey: ICWQWAYKJOHWBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 356.36, ALogP 2.43, HBA 7, HBD 0, PSA 99.36, QED 0.54
Compound (SMILES): N=C(N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIKey: BXHBWDXLNJGOCW-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.54, ALogP 0.82, HBA 8, HBD 5, PSA 196, QED 0.15
Compound (SMILES): CC(C)c1cc(C(=O)c2ccccc2)cc(C(C)C)c1O
InChIKey: RCAFIHRSMRKZLG-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Direct activation of chloride current in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 282.38, ALogP 4.87, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2)CC1
InChIKey: ZEKVIIOJEYSVAB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]prazosin from rat cortical membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 389.46, ALogP 1.99, HBA 5, HBD 2, PSA 77.13, QED 0.56
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GSVWDNMXKQSVQJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 376.5, ALogP 5.45, HBA 2, HBD 1, PSA 53.17, QED 0.4
Compound (SMILES): O=C(CCCc1ccccc1)N(O)Cc1ccccc1
InChIKey: DVJSQECECAURST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 269.34, ALogP 3.43, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: HIMOIVVELGFEPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 322.36, ALogP 3.2, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
InChIKey: APAJFZPFBHMFQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIKey: DKHPQQRGPHOKBV-DYESRHJHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Human Protein kinase C alpha
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 545.51, ALogP 2.43, HBA 11, HBD 6, PSA 207.85, QED 0.15
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1c(Cl)cc(Cl)cc1Cl
InChIKey: RQTLSQCDNIJYOU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: HXGGOWUTOKFJEM-NSTWBPGMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 712.89, ALogP 2.3, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: GCNSQAISKHRWNO-YVYVVVIZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 726.92, ALogP 2.74, HBA 6, HBD 3, PSA 148.23, QED 0.42
Compound (SMILES): Nc1nc(N)c2nc(CNc3c(Cl)cc(Cl)cc3Cl)ccc2n1
InChIKey: JZYLVYPKMNKCGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: FVRDUZOKYWZFLL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.67
Compound (SMILES): O=C([C@H](COCc1ccc(Cl)c(Cl)c1)NCc1ccccc1)N1CCC2(CCc3ccccc32)CC1
InChIKey: NWOPKTPNIIHJFE-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 523.5, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1
InChIKey: DUTQVRPRTFGQLG-SANMLTNESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 512.48, ALogP 5.33, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2N(CC2CC2)S1(=O)=O)NO
InChIKey: QFNNBUQZNACEOM-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.81, ALogP 1.12, HBA 4, HBD 2, PSA 89.95, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: ANRYKVMKXLTRQF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.85, ALogP 5.66, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CFMPDXYFWIFIRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.41, ALogP 5.01, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: FJQRBWIOLPBVTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.38, ALogP 3.67, HBA 4, HBD 1, PSA 78.62, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1ccc(-c3nnc(C)o3)cc1S2(=O)=O
InChIKey: WTXDEEQYRFOWRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.36, ALogP 2.73, HBA 6, HBD 0, PSA 90.13, QED 0.53
Compound (SMILES): N=C(N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: SFKMIHNNDBBUAF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.49, ALogP 1.21, HBA 6, HBD 4, PSA 162.88, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: WXPMBHGLFPGGNH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 445.39, ALogP 6.75, HBA 2, HBD 1, PSA 53.17, QED 0.29
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: FHQLVDDFLBGDOO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.55, ALogP 6.23, HBA 2, HBD 1, PSA 53.17, QED 0.23
Compound (SMILES): CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
InChIKey: ZZIKIHCNFWXKDY-GNTQXERDSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.54, ALogP 2.31, HBA 6, HBD 5, PSA 141.08, QED 0.18
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: KYQAKOHJHCUILQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 396.51, ALogP 4.04, HBA 5, HBD 1, PSA 64.09, QED 0.61
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cc1ccccc1C1CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1
InChIKey: DYUQPTMSRRBQRV-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 511.49, ALogP 6.38, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2N(CCCc2ccccc2)S1(=O)=O)NO
InChIKey: ZMERKHPLDLRONW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 409.9, ALogP 2.35, HBA 4, HBD 2, PSA 89.95, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IEPVUPAKSGZBAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.4, ALogP 4.25, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): O=C(CN1Cc2ccccc2NC1=O)NO
InChIKey: CSBDYCNBGGOVDT-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 221.22, ALogP 0.54, HBA 3, HBD 3, PSA 81.67, QED 0.5
Compound (SMILES): CCc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
InChIKey: HZEPFXRMVFGTPV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.36, ALogP 2.68, HBA 6, HBD 0, PSA 90.13, QED 0.56
Compound (SMILES): COc1cc2c(CCNC(C)=O)c(I)n(C)c2cc1[N+](=O)[O-]
InChIKey: LJHSESASYKZFCE-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 417.2, ALogP 2.38, HBA 5, HBD 1, PSA 86.4, QED 0.46
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: RQQYRSNTFLXYMH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 348.45, ALogP 4.67, HBA 2, HBD 1, PSA 53.17, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccc5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IKOMOLGHHLGWPZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 514.63, ALogP 5.54, HBA 5, HBD 1, PSA 59.27, QED 0.31
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFNRQMKMRMLZTP-KIKGKDENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 819.02, ALogP 2.6, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(C)c1cc(Br)cc(C(C)C)c1O
InChIKey: QNJVELOLCDKQBN-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Direct activation of chloride current in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 257.17, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): O=C(C(=O)N1CCCCCC1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: JZYDLFIKBFDTJA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 346.43, ALogP 4.42, HBA 2, HBD 1, PSA 53.17, QED 0.56
Compound (SMILES): CCCc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: GRERSVRMXZWGJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.43, ALogP 2.37, HBA 5, HBD 1, PSA 75.6, QED 0.78
Compound (SMILES): O=C(C(=O)N1CCCCC1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: VGZLFDCJSLGJOG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.4, ALogP 4.03, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): CCc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: KTXCGNNZCACTOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.4, ALogP 1.98, HBA 5, HBD 1, PSA 75.6, QED 0.77