lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccccc1Cl
InChIKey: VLOZVSNKEBEMBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 473.62, ALogP 5.26, HBA 2, HBD 1, PSA 41.62, QED 0.61
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccccc1F
InChIKey: YOUIWBFLRYPWPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 457.17, ALogP 4.75, HBA 2, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): CC(NC(=O)c1ccccc1Cl)C(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: PEJNRQWHPRYRLA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 539.34, ALogP 6.05, HBA 4, HBD 2, PSA 84.5, QED 0.36
Compound (SMILES): Nc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: MVDKLMQNQSJYHJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 260.34, ALogP 3.92, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2cccc(N)c2)cc1
InChIKey: ZBBONVVBPSZXJW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 300.41, ALogP 5.17, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1N
InChIKey: SRXFPSNWVWAMBL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 275.36, ALogP 3.5, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): Cc1cccc(O)c1O
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin) by calcium imaging assay
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 124.14, ALogP 1.41, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C(C)=O)cc1
InChIKey: WIMSPGRFJUGMEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 17190 nM (pChEMBL 4.760000228881836)
Descriptors: MW 363.24, ALogP 4.7, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(-c2cnc(Nc3cccc4cnccc34)o2)cc1
InChIKey: HNEULCHPLQURLY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.32, ALogP 5.65, HBA 4, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(-c2cnc(Nc3cccc4[nH]ncc34)o2)cc1
InChIKey: QRLHBTZPJJLLQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 344.3, ALogP 4.98, HBA 4, HBD 2, PSA 66.74, QED 0.55
Compound (SMILES): Oc1ccc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2c1
InChIKey: NVSGUFDMHVIJPL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.33, ALogP 5.96, HBA 4, HBD 2, PSA 58.29, QED 0.47
Compound (SMILES): OC1CCc2cccc(Nc3ncc(-c4ccccc4)o3)c2C1
InChIKey: TXGFHMUOJXAWLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 306.36, ALogP 3.93, HBA 4, HBD 2, PSA 58.29, QED 0.77
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cc(F)ccc23)C1=O
InChIKey: MUTLEZDXAUDNMD-ZSUDRMHPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 2114 nM (pChEMBL 5.670000076293945)
Descriptors: MW 272.28, ALogP 1.99, HBA 2, HBD 2, PSA 63.19, QED 0.78
Compound (SMILES): O=c1c(CNC(CO)c2ccccc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: FDBKDAIOMKCREN-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 407.51, ALogP 4.58, HBA 5, HBD 2, PSA 71.7, QED 0.57
Compound (SMILES): O=c1c(CNC(CCO)c2ccccc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: DMZXOAXJDLQROU-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.54, ALogP 4.97, HBA 5, HBD 2, PSA 71.7, QED 0.51
Compound (SMILES): O=c1c(CNC(CO)Cc2ccccc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: IGRXEMIVSCSPOS-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 421.54, ALogP 4.45, HBA 5, HBD 2, PSA 71.7, QED 0.53
Compound (SMILES): Cc1cccc(Nc2nc(N3CCN(CCO)CC3)nc3[nH]cnc23)c1
InChIKey: ORKLDBPRXHSLEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 353.43, ALogP 1.52, HBA 7, HBD 3, PSA 93.2, QED 0.64
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1
InChIKey: DGDDLSYKRHDTNP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.85, ALogP 1.86, HBA 7, HBD 3, PSA 93.2, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(N3CCN(CCO)CC3)nc3[nH]cnc23)cc1
InChIKey: VCDISXDGHWTILW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.4, ALogP 1.12, HBA 9, HBD 3, PSA 136.34, QED 0.42
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(N)c(N)c2)cc1
InChIKey: GHOBTHCFQZXIBK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 315.42, ALogP 4.75, HBA 3, HBD 2, PSA 64.93, QED 0.69
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: CNWICPKRBQBLMF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 351.45, ALogP 6.45, HBA 2, HBD 1, PSA 33.12, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)O
InChIKey: KEMQGTRYUADPNZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.46, ALogP 5.94, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)nc(O)c1ccccc12
InChIKey: MWPPELUBOBZLKD-UHFFFAOYSA-N
Target: UDP-galactose 4-epimerase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E9
Assay: Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 434.45, ALogP 5.71, HBA 4, HBD 3, PSA 99.52, QED 0.31
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc21
InChIKey: FWBOEFCUNSPGBD-UHFFFAOYSA-N
Target: UDP-galactose 4-epimerase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E9
Assay: Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 434.5, ALogP 6.43, HBA 3, HBD 2, PSA 71.33, QED 0.33
Compound (SMILES): COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: QHFDSZUYDHUQHL-UHFFFAOYSA-N
Target: UDP-galactose 4-epimerase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E9
Assay: Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 405.45, ALogP 5.88, HBA 2, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: JCZACUNINNBCHW-UHFFFAOYSA-N
Target: UDP-galactose 4-epimerase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E9
Assay: Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.44, ALogP 5.52, HBA 3, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: IVXBCFLWMPMSAP-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.52, ALogP 4.66, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): O=C(CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)Nc1ccccc1
InChIKey: AJOYRERCGHKGBR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 6, HBA 5, HBD 2, PSA 80.05, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cnc(Nc2cccc3c2CC(O)CC3)o1
InChIKey: LJBXAXKZBFWLMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 320.39, ALogP 4.24, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2ccc(Br)cc12
InChIKey: MOUUEZBTGQRNJV-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cc(Cl)ccc23)C1=O
InChIKey: OWSPGYUZLNMBSL-ZSUDRMHPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 288.74, ALogP 2.5, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cc(Cl)c(Cl)cc23)C1=O
InChIKey: SAFYGAWQQDHPNA-POOBIUHJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 323.18, ALogP 3.15, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CCN1C(=N)N(C)/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: ZETKICHIMHKHIO-AWFGBBRASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 8323 nM (pChEMBL 5.079999923706055)
Descriptors: MW 268.32, ALogP 2.24, HBA 2, HBD 2, PSA 63.19, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)O)c2C)cc1
InChIKey: VMAAFUOXTWPYRN-YVLHZVERSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 432.44, ALogP 4.17, HBA 4, HBD 5, PSA 132.55, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: BFAFTEXTXVWPSX-BOPFTXTBSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 344.37, ALogP 4.15, HBA 2, HBD 4, PSA 86.02, QED 0.54
Compound (SMILES): COc1cccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)c1
InChIKey: JIIWSUYRTQLNMZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 326.36, ALogP 1.94, HBA 7, HBD 2, PSA 88.19, QED 0.76
Compound (SMILES): Cc1cccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)c1
InChIKey: QFEFZVFORPZKGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 310.36, ALogP 2.24, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): Clc1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: NOWFBLBRSHDWLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 330.78, ALogP 2.59, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): Brc1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: WWPNENPQTCFENR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 375.23, ALogP 2.7, HBA 6, HBD 2, PSA 78.96, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: UJYBRMDCGBHHRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.33, ALogP 1.84, HBA 8, HBD 2, PSA 122.1, QED 0.54
Compound (SMILES): c1ccc2c(c1)[nH]c1c3c(ccc12)CCCC3
InChIKey: OOCBASGHISDDOY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 221.3, ALogP 4.2, HBA 0, HBD 1, PSA 15.79, QED 0.59
Compound (SMILES): c1ccc2c(c1)ccc1c3ccccc3[nH]c21
InChIKey: MYKQKWIPLZEVOW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 217.27, ALogP 4.47, HBA 0, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): O=S(=O)([O-])Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1.[K+]
InChIKey: ZWGAYYADLYCXQH-TYYBGVCCSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as PGE2 production after 10 mins by ELISA
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.31, ALogP 2.45, HBA 5, HBD 3, PSA 104.06, QED 0.59
Compound (SMILES): COC[C@H]1[C@@H]2CNCC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: CJOKQBSVKKHHCD-COPLHBTASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: OWTIWTHXBDWNDV-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.21, ALogP 3.18, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): NC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RFTBXAYWUQYHOQ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.17, ALogP 2.1, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CC#CNC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: QUJMNYWULZSJDX-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.22, ALogP 2.71, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): CC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RYHCLMRIRKKHKV-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.19, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3311 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): OC1CCN(c2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)CC1
InChIKey: NHIUBUZKCQZTGK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.44, ALogP 4.52, HBA 5, HBD 1, PSA 62.39, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1
InChIKey: NKJLYFQDEGKIAY-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged EGFR expressed in Escherichia coli
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.54, ALogP 5.83, HBA 6, HBD 3, PSA 100.28, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: GFTOODFOXIDLNF-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged EGFR expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.54, ALogP 5.83, HBA 6, HBD 3, PSA 100.28, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C.[Br-]
InChIKey: IRXMYBTYTZBCPY-LCOAMIHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 366.49, ALogP 4.12, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C(N)=S)cc1
InChIKey: IHEPFUCGBHRUNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.3, ALogP 4.4, HBA 3, HBD 1, PSA 50.85, QED 0.8
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C(N)=S)cc1
InChIKey: HYKGIFCAVSPOCM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 364.3, ALogP 4.7, HBA 2, HBD 1, PSA 41.62, QED 0.79
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Br)cc1
InChIKey: SQWROUHFTLYQQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.17, ALogP 5.15, HBA 2, HBD 1, PSA 41.62, QED 0.67
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Cl)cc1
InChIKey: YCOCXFQEUHIFJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 384.72, ALogP 5.04, HBA 2, HBD 1, PSA 41.62, QED 0.74
Compound (SMILES): Clc1ccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)cc1
InChIKey: ZIDMESINDLDLNF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 329.8, ALogP 2.16, HBA 6, HBD 3, PSA 81.76, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)c1
InChIKey: VKUXCYVVKVQQMN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.33, ALogP 1.84, HBA 8, HBD 2, PSA 122.1, QED 0.54
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2cccc(O)c2)cc1
InChIKey: JKDQWEZESBYNMI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 301.39, ALogP 5.3, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: SFFLHOMUFWFHRI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 279.31, ALogP 4.18, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): CCC(c1ccncc1)c1ccc(-c2ccc(O)c(F)c2)cc1
InChIKey: MSZSUMNJIMRHDP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 307.37, ALogP 5.14, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(F)c2)cc1
InChIKey: MMMNQMIQOUFMSK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.38, ALogP 5.44, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=P(O)(O)c1ccccc1S
InChIKey: XUDMIKRWJYMQKD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 190.16, ALogP 0.78, HBA 2, HBD 3, PSA 57.53, QED 0.45
Compound (SMILES): CC(C)OP(=O)(OC(C)C)c1ccccc1CS
InChIKey: JFZVPWMZPZJUTE-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.35, ALogP 3.78, HBA 4, HBD 1, PSA 35.53, QED 0.64
Compound (SMILES): O=P(O)(O)c1ccccc1CS
InChIKey: MVLYXNMBKWWFNE-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 204.19, ALogP 0.92, HBA 2, HBD 3, PSA 57.53, QED 0.5
Compound (SMILES): CCC(S)P(=O)(OC(C)C)OC(C)C
InChIKey: SGAGKIQXGMCPPU-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.31, ALogP 3.7, HBA 4, HBD 1, PSA 35.53, QED 0.57
Compound (SMILES): CCC(S)P(=O)(O)O
InChIKey: PMCCSSODVYHTNA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 156.14, ALogP 0.83, HBA 2, HBD 3, PSA 57.53, QED 0.41
Compound (SMILES): Clc1ccc([C@]23CNCC[C@H]2C3)cc1Cl
InChIKey: IWEJGKHITDGZSV-CABZTGNLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COC[C@@H]1[C@@H]2CNCC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: CJOKQBSVKKHHCD-MISXGVKJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)cc1)C2
InChIKey: RTLOWGFIODTOMO-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.76, ALogP 2.61, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(OC(F)(F)F)cc1)C2
InChIKey: CREVKPZAPMYUJW-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.31, ALogP 2.85, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(F)c(Cl)c1)C2
InChIKey: SAIAWHLAJVOTCR-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 269.75, ALogP 2.75, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIKey: LSPLQALBHLTUIH-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.75, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(C(F)(F)F)c(Cl)c1)C2
InChIKey: KXJGGCUESGCVLH-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.75, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@]12CN[C@@H](C)C[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: UVVKDTGZBLYAEF-COLVAYQJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
InChIKey: GTHBMWMHNPLBMS-UQQQWYQISA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.6, ALogP 6.8, HBA 4, HBD 0, PSA 46.61, QED 0.38
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XSROJBUXQRZBNF-PTNGSMBKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.36, ALogP 3.92, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: NFSIMQAJJFWONM-GDNBJRDFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.35, ALogP 4.06, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C(O)CCc1ccc(O)cc1
InChIKey: NMHMNPHRMNGLLB-UHFFFAOYSA-N
Target: Phenol oxidase (SINGLE PROTEIN), Plutella xylostella
UniProt: B5U2Z5
Assay: Inhibition of phenoloxidase activity in hemolymph of Spodoptera exigua fifth-instar larvae using DOPA substrate
Measurement: IC50 = 84730 nM (pChEMBL 4.070000171661377)
Descriptors: MW 166.18, ALogP 1.41, HBA 2, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCCCN(C)c1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: FMYRQUPIDVJTCM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.58, ALogP 5.32, HBA 6, HBD 2, PSA 78.35, QED 0.31
Compound (SMILES): CCCCN(CCCC)c1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: IZWWDVCNPYDTIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 6.49, HBA 6, HBD 2, PSA 78.35, QED 0.2
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)(C)C2N3C)cc1.[Br-]
InChIKey: FTNOIUYXFLLZQD-HOUSFYCTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.54, ALogP 4.93, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(F)cc1
InChIKey: DHJGSIJZTMFTAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.26, ALogP 4.53, HBA 2, HBD 1, PSA 41.62, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccccc3Br)C2)cc1C
InChIKey: VGQBMUAWNKHSJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.33, ALogP 4.46, HBA 2, HBD 1, PSA 41.62, QED 0.77
Compound (SMILES): C[N+](C)(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1.[I-]
InChIKey: LXNMWZPHZXGILU-UHFFFAOYSA-M
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 344.86, ALogP 4.04, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2nc(Nc3cccc4c3CC(O)CC4)oc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: KVUKMCYRADIGGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.47, ALogP 6.49, HBA 5, HBD 2, PSA 82.08, QED 0.35
Compound (SMILES): OC1CCc2cccc(Nc3nc(-c4ccc(F)cc4)c(-c4ccc(C(F)(F)F)cc4)o3)c2C1
InChIKey: ILPRVNDOZVRMRI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 468.45, ALogP 6.76, HBA 4, HBD 2, PSA 58.29, QED 0.33
Compound (SMILES): COc1ccc(OCCC#Cc2cn([C@H]3C=C[C@@H](CO)O3)c(=O)[nH]c2=O)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: VSWOHFICCONYJI-WIOPSUGQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel-electrophoresis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 642.53, ALogP 2.5, HBA 9, HBD 4, PSA 139.73, QED 0.11
Compound (SMILES): COc1ccc(OCCOCC#Cc2cn([C@H]3C=C[C@@H](CO)O3)c(=O)[nH]c2=O)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: QMIVNCNBHLLJDX-JYFHCDHNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel-electrophoresis
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 672.56, ALogP 2.12, HBA 10, HBD 4, PSA 148.96, QED 0.1
Compound (SMILES): COc1ccc(OCCOCCOCC#Cc2cn([C@H]3C=C[C@@H](CO)O3)c(=O)[nH]c2=O)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: UEZCZHPLVVTHQW-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel-electrophoresis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 716.61, ALogP 2.14, HBA 11, HBD 4, PSA 158.19, QED 0.08
Compound (SMILES): COc1ccc(OCCOCCOCCOCCOCC#Cc2cn([C@H]3C=C[C@@H](CO)O3)c(=O)[nH]c2=O)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: RLOXICUJPCKFAE-BHDXBOSCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel-electrophoresis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 804.72, ALogP 2.17, HBA 13, HBD 4, PSA 176.65, QED 0.05
Compound (SMILES): COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C#CCOCCOCCOCCOCCOc3ccc(OC)cc3CCNC(=S)Nc3ccc(Br)cn3)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1
InChIKey: AAFPOXVSABYSQW-BMZOFTGLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel-electrophoresis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1059.93
Compound (SMILES): C[C@@H]1NN[C@@H](CO)[C@H](O)[C@@H]1O.Cl
InChIKey: XKKYKSUELVHSJA-NHYSEZIISA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha L-fucosidase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 162.19, ALogP -2.43, HBA 5, HBD 5, PSA 84.75, QED 0.3
Compound (SMILES): C[C@@H]1NN[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]1O.Cl
InChIKey: JPMIFVDTFVHDRW-DVDIQFGZSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha L-fucosidase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.41, ALogP 0.67, HBA 5, HBD 5, PSA 93.62, QED 0.56
Compound (SMILES): Brc1ccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)cc1
InChIKey: IVYXADBEDBLONB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 374.25, ALogP 2.27, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)cc1
InChIKey: RUYAHSVDAVKMTN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.35, ALogP 1.41, HBA 8, HBD 3, PSA 124.9, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)c1
InChIKey: SCCMIWFHGDWLTM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 340.35, ALogP 1.41, HBA 8, HBD 3, PSA 124.9, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)cc1
InChIKey: VQHJWNQWBZBXEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 374.43, ALogP 0.15, HBA 8, HBD 4, PSA 141.92, QED 0.51
Compound (SMILES): FC(F)(F)c1cccc(N2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: MVEDTVSXAMRDOG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 309.33, ALogP 3.89, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CC(C)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: RZCPYANRTWAKSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 283.42, ALogP 3.99, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): CC(C)c1cccc(N2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: DCPNIDQZXCTZIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 283.42, ALogP 3.99, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): COc1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: XGWXPMUNGMSGIF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 271.36, ALogP 2.88, HBA 3, HBD 1, PSA 41.15, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: NBNVWUUSIXACRE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 297.45, ALogP 4.17, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): CSc1nc(N)nc2[nH]cnc12
InChIKey: YEGKYFQLKYGHAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 181.22, ALogP 0.66, HBA 5, HBD 2, PSA 80.48, QED 0.5
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O
InChIKey: KOYRCBKCALKGKO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 277.32, ALogP 3.75, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1
InChIKey: STFAHYUUOLTNDD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 317.39, ALogP 5, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): COC[C@@]12CCNC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: WGLPIGWBBSYDNT-KBPBESRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@H]1[C@@H]2CCNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: DGWDYSSUZQAJAQ-MISXGVKJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(C(C)(C)C)cc4)C3=O)cc2OC)cc1
InChIKey: KMUHPWMQKYHPKZ-PKAZHMFMSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.66, ALogP 6.59, HBA 7, HBD 0, PSA 82.14, QED 0.23
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1
InChIKey: UPUROXXFYNDNMU-HAHDFKILSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 431.51, ALogP 5.51, HBA 5, HBD 0, PSA 55.84, QED 0.46
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1
InChIKey: BMEZXIZUIMZICR-UCQKPKSFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 449.5, ALogP 5.65, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1
InChIKey: LWDKTDNZYPYJFO-UCQKPKSFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.51, ALogP 5.42, HBA 7, HBD 0, PSA 98.98, QED 0.24
Compound (SMILES): Oc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIKey: PSWCNYTWNWKUHT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.47, ALogP 5.92, HBA 5, HBD 2, PSA 71.18, QED 0.37