lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CN(C)CCCn1c(=O)oc2ccccc21
InChIKey: QCDMRSGTCTZLRU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 326.4, ALogP 3.13, HBA 5, HBD 0, PSA 47.61, QED 0.67
Compound (SMILES): CN(C)CCN(C)C(=O)c1cc2[nH]c(=O)c3ccccc3n2n1
InChIKey: MWYHTQGJBUIJQS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.36, ALogP 0.81, HBA 5, HBD 1, PSA 73.71, QED 0.77
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: UCEGXYYVNUOUTE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 376.29, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): COCCOc1ccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(C)c1
InChIKey: FVGOVIUWSDRIRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.41, ALogP 3.41, HBA 5, HBD 1, PSA 88.49, QED 0.28
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N)ccc12)C(=O)O
InChIKey: ZTPDQAOEZMYSGR-INIZCTEOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 378.48, ALogP 3.02, HBA 5, HBD 3, PSA 109.49, QED 0.59
Compound (SMILES): O=C(c1cc2[nH]c(=O)c3ccccc3n2n1)N1CCCC(CN2CCOCC2)C1
InChIKey: CDNQNODATVRJBG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.46, ALogP 1.36, HBA 6, HBD 1, PSA 82.94, QED 0.72
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2[nH]c(=O)c3ccccc3n2n1
InChIKey: RIIHWDADOJFDDN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.4, ALogP 0.63, HBA 6, HBD 2, PSA 91.73, QED 0.66
Compound (SMILES): CC(C)COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: PEOWGCZHIMSTFM-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.59, ALogP 4.65, HBA 6, HBD 3, PSA 121.8, QED 0.43
Compound (SMILES): NCC1CN(c2c(-c3ccsc3)cnc3[nH]ncc23)CCO1
InChIKey: UMBDBYNAFQJLCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 315.4, ALogP 1.85, HBA 6, HBD 2, PSA 80.06, QED 0.77
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)Nc1ccc(F)cc1
InChIKey: OGYGPGJQGUXJFJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.25, ALogP 2.2, HBA 4, HBD 4, PSA 98.66, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: JPIVNFSAQUANEQ-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.55, ALogP 3.58, HBA 5, HBD 4, PSA 124.6, QED 0.44
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(Cl)c1
InChIKey: VASQQZAFIQDBHR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.87, ALogP 3.59, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): Brc1ccc2[nH]c3c(c2c1)CCCC3Nc1ccccc1
InChIKey: IXYPWFUDXMSOQR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 341.25, ALogP 5.42, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)Nc3ccccc3)CC2)cc1
InChIKey: FZDXHMKECYBJGV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 308.43, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(NC(=O)c1ccccc1F)NC1c2ccccc2-c2ccccc21
InChIKey: GZLZYMPDNNIIAK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.36, ALogP 4.04, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NC3CCCC3)ccc12)C(=O)O
InChIKey: FZRFPHHANFQJGM-NRFANRHFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.62, ALogP 4.51, HBA 5, HBD 4, PSA 124.6, QED 0.39
Compound (SMILES): O=C(NC(=O)c1c(F)cccc1F)NC1c2ccccc2-c2ccccc21
InChIKey: KZLSEPOWGFQHNH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.35, ALogP 4.17, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1
InChIKey: ICZBTJKIVJMPIF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 321.85, ALogP 3.31, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(O)c1
InChIKey: MXCLECXWSGNJLS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 357.38, ALogP 2.91, HBA 3, HBD 1, PSA 47.02, QED 0.9
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N3CCOC3=O)ccc12)C(=O)O
InChIKey: NKGBFKCCSGHHPF-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.52, ALogP 3.4, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N)ccc12)C(=O)O
InChIKey: SMJNKVQJVSTDHQ-INIZCTEOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.41, ALogP 2.56, HBA 5, HBD 3, PSA 122.63, QED 0.6
Compound (SMILES): N#Cc1cc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)ccc1F
InChIKey: HGYQVRAMBVYKQO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.38, ALogP 3.21, HBA 3, HBD 0, PSA 50.58, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-JPGJPTAESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(F)(F)CC2)cc1Cl
InChIKey: MPIBTYNANDLHBK-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 555.97, ALogP 5.63, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1
InChIKey: GNQOCBGVODGUEX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 400.45, ALogP 2.85, HBA 4, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1
InChIKey: BHHRBLRONYLABD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.92, ALogP 5.31, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(N(C)C)CC2)cc1Cl
InChIKey: SOVZOZFLGBPRRF-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 563.06, ALogP 4.93, HBA 5, HBD 0, PSA 47.1, QED 0.48
Compound (SMILES): Nc1ccccc1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21
InChIKey: CRWCTRPPSIWIRW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.48, HBA 3, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(OC)nc3)nc21
InChIKey: KSAKYDGQTISGJC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccc(C#N)cc1NC2c1c(F)cccc1Cl
InChIKey: ZQECCHNBLBBQKT-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.87, ALogP 5.57, HBA 4, HBD 2, PSA 64.92, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)C1CCCCC1
InChIKey: FGMLDEZWEOPOCF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.96, ALogP 4.82, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc3ncsc3c2)nc2[nH]cnc12
InChIKey: SBVVBJAEXUXTLZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of ATPase activity of human topoisomerase 2 alpha
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.43, ALogP 3.92, HBA 7, HBD 3, PSA 91.41, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1Cl
InChIKey: KZDYMHNADLQGRA-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 570.03, ALogP 3.63, HBA 6, HBD 0, PSA 78, QED 0.52
Compound (SMILES): OCCN1CCCCC1C1C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XCIYQUVOTASHRS-IPEYFGQDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.49, ALogP 6.17, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIKey: WVRDOLPMKOCJRJ-DENIHFKCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): Cc1cccc(C(C)(C)C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)c1
InChIKey: JKJPAVIPXSTGJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.02, ALogP 5.53, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIKey: WVRDOLPMKOCJRJ-KNQAVFIVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc1O
InChIKey: BMJHAAZDURGGSC-CTNGQTDRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 25086 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): CCc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1
InChIKey: APXPSRBDBABVCM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.34, ALogP 3.41, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1
InChIKey: ZYKNFQCMFXLAGP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.39, ALogP 4.14, HBA 3, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2C
InChIKey: GJUAHVLWKLUKCV-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.91, ALogP 6.03, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): Cc1ccccc1-c1c(N)c(C(=O)c2ccccc2)cc[n+]1[O-]
InChIKey: BNIUFOWGFZGKQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 304.35, ALogP 3.11, HBA 3, HBD 1, PSA 70.03, QED 0.46
Compound (SMILES): Nc1c(C(=O)c2ccccc2Cl)cc[n+]([O-])c1-c1ccccc1Cl
InChIKey: RCVRFDVNPYJKTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 359.21, ALogP 4.11, HBA 3, HBD 1, PSA 70.03, QED 0.43
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccccc1
InChIKey: CQCWQIFPBGCQQM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.55, ALogP 4.57, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): COc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: IIXVJKHHKJMDQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.33, ALogP 3.09, HBA 4, HBD 1, PSA 79.26, QED 0.44
Compound (SMILES): Cc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: LTGBWAXSDFOJNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.33, ALogP 3.39, HBA 3, HBD 1, PSA 70.03, QED 0.45
Compound (SMILES): CC(C)CCN(CCC(C)C)c1cc(C(=O)O)n[nH]1
InChIKey: GPNCYCRENCHIDB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.01, HBA 3, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): O=C(O)c1cc(N(Cc2cccc(F)c2)Cc2cccc(F)c2)[nH]n1
InChIKey: RSYKDSYEZBWUIA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.33, ALogP 3.59, HBA 3, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc(C(F)(F)F)c2o1
InChIKey: DWQIBERNEIPLAX-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 504.51, ALogP 3.6, HBA 5, HBD 2, PSA 113.97, QED 0.37
Compound (SMILES): COc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1OC
InChIKey: NHMVZIGWJKGQDI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.34, ALogP 2.86, HBA 5, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): COc1cccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)c1OC
InChIKey: PQYRVDVXIYMQMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.34, ALogP 2.86, HBA 5, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(c3ccc(N(C)C)cc3)CC1=O)N2
InChIKey: CPBYIULRURBMEX-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 476, ALogP 6.83, HBA 4, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl
InChIKey: GZRAEWKMFPWXNW-UHFFFAOYSA-N
Target: Chloride channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51788
Assay: Binding Assay: CLC-2 activity using cell-free assays, e.g., binding assays; with purified enzymes.
Measurement: IC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 310.18, ALogP 4.67, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ncccc3C(F)(F)F)CC2)c(Cl)c1)c1ccccc1
InChIKey: FDAFNRMXIWVUJI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 530.98, ALogP 5.63, HBA 4, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: FMSGBCHFWDMYHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.35, ALogP 3.1, HBA 5, HBD 1, PSA 88.49, QED 0.41
Compound (SMILES): O=C(O)c1cc(N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[nH]n1
InChIKey: POAUIJDZKIBLGX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.33, ALogP 3.59, HBA 3, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): O=C(O)c1cc(N(Cc2ccc(Br)s2)Cc2ccc(Br)s2)[nH]n1
InChIKey: XTRPMODDYDRAEM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.2, ALogP 4.96, HBA 5, HBD 2, PSA 69.22, QED 0.53
Compound (SMILES): CN(C)CCN(C)C(=O)c1cccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)c1
InChIKey: WQJIDQXIYQNQPX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.46, ALogP 2.48, HBA 5, HBD 1, PSA 73.71, QED 0.57
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: JJRCKNMPBGKXPO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 375.39, ALogP 3.96, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CCN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: NBVANEHIKFOMLI-CABCVRRESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 281.4, ALogP 3.87, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CCNC[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: LZMRTFCHXJIEEQ-KGLIPLIRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 267.38, ALogP 3.53, HBA 2, HBD 2, PSA 51.61, QED 0.89
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CCC[C@@H]3CN3CCCC3)c2c1
InChIKey: DCFFGGPUUSZPIN-CVEARBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 293.41, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.93
Compound (SMILES): Cc1nnc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)o1
InChIKey: CQGJPRCGYMTYET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.45, ALogP 1.46, HBA 9, HBD 2, PSA 126.38, QED 0.61
Compound (SMILES): c1ccc2nc(COc3ccc(-c4oncc4-c4ccncc4)cc3)ccc2c1
InChIKey: GNDVGAFSWHFOOB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 379.42, ALogP 5.53, HBA 5, HBD 0, PSA 61.04, QED 0.4
Compound (SMILES): c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccnnc4)cc3)ccc2c1
InChIKey: RLCPFNGRZDFWIW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.42, ALogP 4.66, HBA 5, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cnc4ccccc4n3)cc2)n1
InChIKey: ZMKCAJWGTIMPTC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 393.45, ALogP 4.67, HBA 6, HBD 0, PSA 65.72, QED 0.43
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cn4ccccc4n3)cc2)n1
InChIKey: SZSYBSJMCBCOQS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.44, ALogP 4.38, HBA 6, HBD 0, PSA 57.24, QED 0.45
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C
InChIKey: UYBJISPAOAQTKQ-CIMCPGRJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.6, ALogP 4.99, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCN(C(=O)OC(C)(C)C)CC1=O
InChIKey: UIPOPMDKEBFUAP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of[125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 644.74, ALogP 4.98, HBA 6, HBD 0, PSA 82.63, QED 0.4
Compound (SMILES): NCCCOc1ccccc1C(=O)N(Cc1ccc(OCCCN=C(N)N)cc1)c1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: AEYRJQSLOWITAB-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 624.77, ALogP 5.71, HBA 8, HBD 3, PSA 151.31, QED 0.08
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc4cc(C)ccc4c3)CN2C(C)=C1.[O-][Cl+3]([O-])([O-])O
InChIKey: YVDVBWLBMITMCA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 330.43, ALogP 4.52, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CNN3CCOCC3)c2c1
InChIKey: POKMLYNSXMKICC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4b receptor expressed in COS7 cell membrane by scintillation counting
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 261.32, ALogP 1.51, HBA 4, HBD 2, PSA 49.52, QED 0.88
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2=CCCC2)c(=O)[nH]c1=O
InChIKey: DCYOCDAONNWUEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 356.49, ALogP 3.98, HBA 4, HBD 1, PSA 54.86, QED 0.65
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CYZDIVSPGGJBHB-FDWPCWODSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 527.79, ALogP 9.07, HBA 1, HBD 2, PSA 53.09, QED 0.36
Compound (SMILES): O=C(NC1CCCC1)Oc1ccc(C2=NCCS2)cc1
InChIKey: ONKGFTKATAWWAA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.39, ALogP 3.21, HBA 4, HBD 1, PSA 50.69, QED 0.93
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)CCC3
InChIKey: DIOSBQOHTUDCSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.45, ALogP 3.94, HBA 5, HBD 2, PSA 76.26, QED 0.38
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CCC2CCCC2)c(=O)[nH]c1=O
InChIKey: KQNYTTKONBZUQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 356.47, ALogP 4.09, HBA 4, HBD 1, PSA 64.09, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(-c2csnn2)cc1
InChIKey: FVVQHCYVXFDQIR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 303.39, ALogP 3.63, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2=CCCC2)c1
InChIKey: QCUCVTURHNWUAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 368.48, ALogP 4.57, HBA 4, HBD 1, PSA 64.09, QED 0.76
Compound (SMILES): O=C(CN1CC[C@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: IYGIXVNAMZPBDK-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.95, ALogP 3.13, HBA 6, HBD 2, PSA 83.44, QED 0.57
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1
InChIKey: ZGXRWVWYCPTGIH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 363.5, ALogP 5.48, HBA 4, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccccc3C)cn2)cn1
InChIKey: RVNRMEIFRQYQDT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 374.4, ALogP 3.54, HBA 8, HBD 0, PSA 87.84, QED 0.53
Compound (SMILES): CCN(CC)CC(O)CO/N=C(\Cl)c1nc2ccccc2o1
InChIKey: QHKFDFZJKZZLAR-JXAWBTAJSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 325.8, ALogP 2.45, HBA 6, HBD 1, PSA 71.09, QED 0.6
Compound (SMILES): CCCN(CCC)CC(O)CO/N=C(\Cl)c1nc2ccccc2o1
InChIKey: PMCAJNCIVVEHKO-SILNSSARSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.85, ALogP 3.23, HBA 6, HBD 1, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(Br)cc1
InChIKey: MQCYSAMSRWEONX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 300.2, ALogP 4.12, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3cccc(F)c3C)cn2)cn1
InChIKey: CFZOGYJFQBTDKQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 392.39, ALogP 3.68, HBA 8, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): CCCN(CC(O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)C
InChIKey: XYMHKSJVWXJZNC-SILNSSARSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.85, ALogP 3.23, HBA 6, HBD 1, PSA 71.09, QED 0.55
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 PL protease (1541 to 1855 residues) incubated for 3 hrs by microplate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): O=C(CN1CC(NC(=O)c2ccc(Cl)s2)C(C2CC2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: SSZSOJSKTSKNPE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 515.01, ALogP 3.77, HBA 6, HBD 2, PSA 83.44, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1ccc2ncccc21
InChIKey: SZQOWCOARHTJLI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.75, ALogP 2.93, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CC=CC2)c1
InChIKey: CIUYCGPZIOUMNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.49, ALogP 3.86, HBA 4, HBD 1, PSA 71.93, QED 0.61
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CO)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: FMLMGXAAZAZCMG-ZBFHGGJFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 504.97, ALogP 2.5, HBA 7, HBD 3, PSA 103.67, QED 0.46
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN1CCCC1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: GUAAWHKIGRPHKA-QUCCMNQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 558.08, ALogP 3.6, HBA 7, HBD 2, PSA 86.68, QED 0.44
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1ccccc1-c1csnn1
InChIKey: INIHOCXWIPKOBV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.57, ALogP 6.21, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)n1ccc2ncccc21
InChIKey: RXFDYABVOJCJHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 327.19, ALogP 3.58, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)n1ccc2ncccc21
InChIKey: HTLJGJRVYAUACF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.3, ALogP 2.18, HBA 6, HBD 0, PSA 95.1, QED 0.55
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2cc(F)ccc2o1)CN1CCCCC1
InChIKey: KDDRQUORMWEQCP-HKWRFOASSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 355.8, ALogP 2.73, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2c(F)cccc2o1)CN1CCCCC1
InChIKey: VFKCULNZHVIHTL-HKWRFOASSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.8, ALogP 2.73, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): Cn1cc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)nn1
InChIKey: RQDRWTLKQRNDSG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Nc1nc(O)c(Cc2nn3c(Cc4ccccc4)nnc3s2)s1
InChIKey: XFDHKLXZOHVBQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.43, ALogP 2.11, HBA 9, HBD 2, PSA 102.22, QED 0.59
Compound (SMILES): Cc1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1
InChIKey: QTDLNCWVZXZPRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.4, ALogP 2.82, HBA 4, HBD 1, PSA 71.26, QED 0.94
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1
InChIKey: ANVDAXBIMHWBRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 344.48, ALogP 3.84, HBA 4, HBD 1, PSA 54.86, QED 0.84
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CCC2)c(=O)[nH]c1=O
InChIKey: HNBUBHNAEUQCKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2402 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.42, ALogP 2.75, HBA 4, HBD 1, PSA 71.93, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCC2)c1
InChIKey: ULZRRGUANDXXBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.45, ALogP 3.31, HBA 4, HBD 1, PSA 71.93, QED 0.84
Compound (SMILES): Cc1nnc2sc(SSc3nn4c(C)nnc4s3)nn12
InChIKey: UOQYPBAIFIZUMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.46, ALogP 2.1, HBA 12, HBD 0, PSA 86.16, QED 0.52
Compound (SMILES): CCSc1nn2c(C)nnc2s1
InChIKey: GASKLLGYESCIOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 200.29, ALogP 1.61, HBA 6, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: DIYUAKHOKKCOEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCC2)c1
InChIKey: MTQIAHBNVQEGQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.47, ALogP 4.26, HBA 4, HBD 1, PSA 64.09, QED 0.87
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIKey: IAOXNEIZLXBXIX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.89, ALogP 4.91, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): Cc1nnc2sc(NN)nn12
InChIKey: MNYUOPLMNNYIFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 170.2, ALogP -0.22, HBA 7, HBD 2, PSA 81.13, QED 0.46
Compound (SMILES): C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]12C
InChIKey: DJRBZWVBECJRTM-DCJUPOQYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 446.59, ALogP 5.89, HBA 4, HBD 0, PSA 44.76, QED 0.53
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YZQWPJWDFKAQSN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CCCCC2)c(=O)[nH]c1=O
InChIKey: SXLDXWBXXBRZSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 356.47, ALogP 4.09, HBA 4, HBD 1, PSA 64.09, QED 0.88
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: UGFDLXGVQIZUGJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 526.04, ALogP 6.3, HBA 5, HBD 1, PSA 67.59, QED 0.26
Compound (SMILES): CCN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PVSIQQPPTJUREU-VEIFNGETSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.45, ALogP 4.91, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): Cn1cc(-c2nc(N)ncc2I)c2ccccc21
InChIKey: UBGVTDYQKHFKNI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.16, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.69