lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2ccccc2C(N/N=C/c2cccc(F)c2)=N1.Cl
InChIKey: FNQKLUFJDYMQEN-BGDWDFROSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.36, ALogP 3.53, HBA 3, HBD 1, PSA 36.75, QED 0.67
Compound (SMILES): O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1ccc(Br)s1
InChIKey: UIAAZOHQFCADIT-BNCCVWRVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.64, ALogP 3.66, HBA 5, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): Cc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1
InChIKey: IYNVAAFEWIWHER-RGVLZGJSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.35, ALogP 4.44, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccoc2)cc1C
InChIKey: JQYLHQXGXNBYDC-OVCLIPMQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.28, ALogP 2.66, HBA 3, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2cc(OC)ccc2n1
InChIKey: PDXALICVMRVRIB-HJKLDDSWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 101.91, QED 0.53
Compound (SMILES): N#C/C(=C(/O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: FRCZUIYVBOPVMP-MNDPQUGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.87, ALogP 3.76, HBA 6, HBD 3, PSA 128.1, QED 0.21
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c(O)ccc2ccccc12
InChIKey: FGSNUPZWVPHNII-SSDVNMTOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 346.39, ALogP 3.08, HBA 4, HBD 1, PSA 69.97, QED 0.52
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccnc2)c(C)n1CC(C)C
InChIKey: XQBFAKVXFOKOAQ-VXLYETTFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 2.92, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): C/C(=N/NC(=O)c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: WULPGKIJGNMBHD-YBEGLDIGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.29, ALogP 2.45, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)o1
InChIKey: RRFFYTHKGKKIJK-GIDUJCDVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.13, ALogP 2.53, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): COc1ccc(/C=N/N(C(C)=O)c2nc(-c3ccc(C)cc3)cs2)cc1
InChIKey: LBDHACIZWWJSII-CIAFOILYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 365.46, ALogP 4.51, HBA 5, HBD 0, PSA 54.79, QED 0.49
Compound (SMILES): CC(=N/O)/C(C)=N\NC(=O)c1ccccn1
InChIKey: VNRYUSQMRVJBRN-FFNMSDODSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.23, ALogP 1.04, HBA 5, HBD 2, PSA 86.94, QED 0.45
Compound (SMILES): CCN1C(=O)/C(=C/c2cccs2)S/C1=N\S(=O)(=O)c1ccc(C)cc1
InChIKey: HYCFNKMHCQYCBC-NPAMKKHASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.53, ALogP 3.74, HBA 5, HBD 0, PSA 66.81, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: INQPNHFKCIHJTC-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.44, ALogP 2.75, HBA 3, HBD 2, PSA 39.66, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])cc(C)c2O)[nH]n1
InChIKey: AYMCYGLDHHRKGY-MKMNVTDBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 303.28, ALogP 1.4, HBA 6, HBD 3, PSA 133.51, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)cc1
InChIKey: BAACYPRKJXEXEE-QGOAFFKASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.44, ALogP 3.29, HBA 4, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)COc2cccc(C)c2)c1O
InChIKey: WGTWBTZUMHHRGU-UFFVCSGVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.39, ALogP 1.35, HBA 6, HBD 3, PSA 109.25, QED 0.48
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCCO2
InChIKey: VBXPWAJJPXKHBI-VCHYOVAHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.31, ALogP 3.4, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/C=C/c1ccco1
InChIKey: MUSJFLNMBQBELM-JLALNBPMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.34, ALogP 2.77, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(C2CC2)[nH]n1
InChIKey: XDRKYEOHGVUZQQ-OVCLIPMQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 255.28, ALogP 1.45, HBA 4, HBD 2, PSA 83.03, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIKey: WBULCWSSFSCNJT-WYMPLXKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.45, ALogP 3.77, HBA 7, HBD 1, PSA 120.13, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: XHARPKGCLZIHDU-WPWMEQJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.98, ALogP 4.48, HBA 6, HBD 2, PSA 105.45, QED 0.29
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)cc1
InChIKey: NICSGFSPTFHJMB-SSDVNMTOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.41, ALogP 1.46, HBA 11, HBD 2, PSA 159.23, QED 0.33
Compound (SMILES): O=C(CSCc1cccc(Cl)c1)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: CUJCCQNWSXZLIF-AFUMVMLFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460, ALogP 4.11, HBA 5, HBD 1, PSA 71, QED 0.45
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)CC(C)(C)CC2=O)sc2c1CCCC2
InChIKey: SZSLJJHOUFXMOA-SRZZPIQSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.49, ALogP 4.08, HBA 6, HBD 0, PSA 72.8, QED 0.45
Compound (SMILES): C/C(=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1)c1ccco1
InChIKey: XUYYGTIWLSKZCH-KQWNVCNZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.41, ALogP 4.13, HBA 3, HBD 1, PSA 54.6, QED 0.56
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccs1
InChIKey: BFQKAYQRWCAVAT-YRNVUSSQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 236.32, ALogP 2.57, HBA 4, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CCN1C(=O)CS/C1=N/C1C2CC3CC(C2)CC1C3
InChIKey: HBLREDFDMGIKQM-FOCLMDBBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.42, ALogP 2.76, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COc1cccc(/C=N/n2c(SC)nnc2-c2ccccc2)c1OC
InChIKey: IWGNZSHYQVXZRH-XDHOZWIPSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.44, ALogP 3.57, HBA 7, HBD 0, PSA 61.53, QED 0.5
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)F)n1
InChIKey: UDMSNYGPWRZYKM-UHFFFAOYSA-N
Target: Succinate-ubiquinone oxidoreductase (PROTEIN COMPLEX), Sus scrofa
UniProt: A5GZW8
Assay: Non-competitive inhibition of porcine heart SQR in SCR complex with respect to DCIP substrate at 23 degC by double-reciprocal plot
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.43, ALogP 5.94, HBA 7, HBD 1, PSA 82.18, QED 0.25
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: SFSDFPHZJCJWLH-CEUPHZNOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 331.25, ALogP 3.07, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: SPSKSFKGHNLIRL-WQGZHNTLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.26, ALogP 2.84, HBA 6, HBD 3, PSA 116.86, QED 0.31
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: YWDLOFCAMIGPFH-CEUPHZNOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.71, ALogP 3.59, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3cc(F)c(F)cc3/C1=N\O)C(=O)N2
InChIKey: MWZPEWCUKPOAHS-NSWVJOTCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.29, ALogP 2.94, HBA 5, HBD 3, PSA 82.95, QED 0.42
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: LGAISEPKMUXAJE-MKQKNSIWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 397.26, ALogP 3.83, HBA 5, HBD 3, PSA 82.95, QED 0.3
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3cc(F)c(F)cc3/C1=N\OCCO)C(=O)N2
InChIKey: RGSOPECOGHDZOA-PLWLMNJCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.34, ALogP 2.48, HBA 6, HBD 3, PSA 92.18, QED 0.43
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)F)n1
InChIKey: UDMSNYGPWRZYKM-UHFFFAOYSA-N
Target: Succinate-ubiquinone oxidoreductase (PROTEIN COMPLEX), Sus scrofa
UniProt: A5GZW8
Assay: Inhibition of porcine heart SQR in SCR complex assessed as reduction in ubiquinol-cytochrome c reductase (complex 3) activity by measuring cytochrome c level using succinate and DCIP substrate at 23 degC by spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.43, ALogP 5.94, HBA 7, HBD 1, PSA 82.18, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4ccc(C(=O)NCC5(N6CCOCC6)CCCCC5)cc34)cc2)CC1
InChIKey: LKZXAQZZOSZHLE-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 516.69, ALogP 3.75, HBA 6, HBD 2, PSA 76.73, QED 0.52
Compound (SMILES): O=C(NC(c1ccccc1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: VTYQURZUYOUAOK-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.56, ALogP 4.95, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc2)CC1
InChIKey: IRGIWNWHHPMOLO-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.61, ALogP 5.58, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1)c1ccccc1Cl
InChIKey: XEADJJXUBNVGAN-AREMUKBSSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.05, ALogP 6.24, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: WROHCHCGJIWAPG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 503.65, ALogP 3.83, HBA 6, HBD 2, PSA 82.72, QED 0.53
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: CQOOBCLBMYGVDE-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 509.65, ALogP 6.01, HBA 5, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: KTPMQAQBFZCIRN-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 509.65, ALogP 5.76, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): O=CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CC5)cc34)cc2)CC1
InChIKey: GXKIHPXGVQZMIN-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 495.58, ALogP 4.51, HBA 5, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc1)C2
InChIKey: IYBGHBZUXSMOKI-FCEYLIBWSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.65, ALogP 6.12, HBA 4, HBD 2, PSA 70.25, QED 0.32
Compound (SMILES): O=CN1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccsc5)C5CCC5)cc34)cc1)C2
InChIKey: LZDFYIUMEZAQLX-WBFMPTLQSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 540.69, ALogP 6.09, HBA 5, HBD 2, PSA 87.32, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(O[C@H]4C[C@H]5CC[C@@H](C4)N5C=O)cc3)c2c1)c1ccccn1
InChIKey: XTULNCWAJUYUIA-PNTNLKMUSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.66, ALogP 5.67, HBA 5, HBD 2, PSA 100.21, QED 0.27
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: LZKFDPIUYGTKHZ-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 529.69, ALogP 4.36, HBA 6, HBD 2, PSA 82.72, QED 0.49
Compound (SMILES): O=C(N[C@H](c1ccccc1F)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: AFPQNJFINOFINI-BSYJTBJZSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 496.59, ALogP 5.62, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): O=C(N[C@@H](c1ccccc1F)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: AFPQNJFINOFINI-BTOOTBGFSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 496.59, ALogP 5.62, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1)c1ccccc1Cl
InChIKey: KFENBNGSHOHELN-BSYJTBJZSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 515.06, ALogP 6.38, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: PMDUMOUXISSZED-BSYJTBJZSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 479.58, ALogP 4.87, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: PMDUMOUXISSZED-BTOOTBGFSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.58, ALogP 4.87, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: JQONSQMAQRQLRF-KBSXYSMTSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.64, ALogP 5.65, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: JQONSQMAQRQLRF-NZAOONQGSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.64, ALogP 5.65, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCCC4COC5)cc3)c2c1
InChIKey: RSRVBDNEVACROR-TVTFQUIASA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 521.67, ALogP 6.04, HBA 5, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccc1Cl
InChIKey: OVVFKSFUGSXQRF-BOSRLCDASA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 529.08, ALogP 6.5, HBA 4, HBD 3, PSA 81.25, QED 0.27
Compound (SMILES): O=C(N[C@H](c1ccccc1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: IJLJKUAGUGROTM-IALVYGIMSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.62, ALogP 5.6, HBA 4, HBD 3, PSA 81.25, QED 0.33
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-AKOVUPKNSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@H](c1ncccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: UVHDAKLRGJSVKQ-MOMDTQCHSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 522.65, ALogP 5.17, HBA 6, HBD 3, PSA 107.03, QED 0.32
Compound (SMILES): O=C(N[C@@H](c1ncccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: UVHDAKLRGJSVKQ-NDIVSWGXSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 522.65, ALogP 5.17, HBA 6, HBD 3, PSA 107.03, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: XRBFZYFJBUZBIE-MOMDTQCHSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 509.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: XRBFZYFJBUZBIE-NDIVSWGXSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@H](CC1CC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: GJGMLBSXNZXSBX-NDIVSWGXSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 507.64, ALogP 5.39, HBA 5, HBD 3, PSA 94.14, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CCC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: GBAHUNGQGRGJAX-QRQMUESOSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 523.68, ALogP 6.02, HBA 5, HBD 3, PSA 94.14, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: CHAZIKNZOXHZJA-CWHUZLPRSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 525.65, ALogP 4.87, HBA 6, HBD 3, PSA 103.37, QED 0.32
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: TWPZRFZCHZSVKG-XQOXSZQVSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 537.66, ALogP 5.01, HBA 6, HBD 3, PSA 103.37, QED 0.32
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OEWJVYHSFOFDFG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.48, ALogP 4.95, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CN1CCN(CCCCC(=O)Nc2ccc(-c3ccccc3)cc2)CC1
InChIKey: WJPYNHYUEXNFHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.49, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2cccnc2)cc1
InChIKey: QSVQIHHLLRVDJT-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 3.25, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: HSTSNSMFLYSBNP-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2cccnc2)cc1
InChIKey: NYOGZFMQQAQVDF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2ccccc2)cc1
InChIKey: CISCGIHKGUZFJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2cccnc2)cc1
InChIKey: GTWAGKHZGAJVDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.74, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: GOEROORNWIUKPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.48, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3cccnc3)cc2)CC1
InChIKey: CUQBPGWJGDIHIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.51, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CGCTYDZLMSSYHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCNC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: XOCRGXOIVXCGAP-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 2.65, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADFFPFYDRNHBIT-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccn2)cc1
InChIKey: YNCZAYJXNPYUSX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccncc2)cc1
InChIKey: QLAPKEAYHOUXGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2F)cc1
InChIKey: YWJXRPRLPSIVDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 3.33, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: VQAKCAYUDLVXIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 4.28, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccc2)nn1
InChIKey: PGHGBJAQGIJUNE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: CKLRKKFHZITPIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 2.52, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: RVSCCPPOAMFEOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.44, ALogP 3.67, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CN1CCN(CCCCC(=O)Nc2cc(-c3ccccc3)[nH]n2)CC1
InChIKey: NAVDSNYAYFHPSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 2.43, HBA 4, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(N3CCOCC3)nn2)cc1
InChIKey: VXNFJTPCSZEJRY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 1.98, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(N3CCCCC3)nn2)cc1
InChIKey: ATJVXXWAESQOGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.13, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): c1cc2cc(-c3ccc(N4CCOCC4)nn3)ccc2[nH]1
InChIKey: LHSSCZKSNLGEIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): c1cncc(-c2ccc(N3CCOCC3)cc2)c1
InChIKey: WXRVAEBRNMDMNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.59, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(N3CCOCC3)cc2)cc1
InChIKey: OOQKNFIEEJFVKS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.19, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): c1cncc(-c2ccc(N3CCCCC3)cc2)c1
InChIKey: CBOLTCLGNLMYKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.33, ALogP 3.74, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): c1ccc(-c2ccc(N3CCCCC3)cc2)cc1
InChIKey: INEPOSGVJJFFGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.35, ALogP 4.34, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cccnc3)cc2)CC1
InChIKey: YZYDWURWHLXDLO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KLZGEUFWIONWRF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.36, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccnc2)cc1
InChIKey: CWHHCUGTSVYUTG-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cc1
InChIKey: HMQISQQBRMQIBQ-ROUUACIJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.25, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: SFSDFPHZJCJWLH-CEUPHZNOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.25, ALogP 3.07, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: SPSKSFKGHNLIRL-WQGZHNTLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 358.26, ALogP 2.84, HBA 6, HBD 3, PSA 116.86, QED 0.31