lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: GDEYSCBSQAECPV-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 384.5, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: UQCPLKYCEZJXES-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(C)cc3)CC21
InChIKey: CFQPOWRJAPPJEW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 398.46, ALogP 5.24, HBA 4, HBD 0, PSA 51.13, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIKey: UANYQOUDIMIUKC-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.89, ALogP 5.65, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): CCOCc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2ncccc12
InChIKey: KNEUIQKLGWBCKQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.49, ALogP 4.82, HBA 5, HBD 1, PSA 48.83, QED 0.59
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: DTIIIBSMXCOVDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CNC2CCCC2)CCCC1.O=C(O)C(=O)O
InChIKey: STHKERSTWXSVOX-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 326.48, ALogP 3.72, HBA 3, HBD 2, PSA 37.19, QED 0.88
Compound (SMILES): O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: COTQFOUJZXUUCG-NRFANRHFSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.49, ALogP 2.92, HBA 6, HBD 2, PSA 98.66, QED 0.54
Compound (SMILES): O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: COTQFOUJZXUUCG-OAQYLSRUSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.49, ALogP 2.92, HBA 6, HBD 2, PSA 98.66, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3)nn2)CC1
InChIKey: QTBRDMNOZGAPAG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 444.54, ALogP 3.35, HBA 6, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: TVSDBYTZFAQONZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.49, ALogP 3.43, HBA 5, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): C[C@H](O)C(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: CMZXSMVOPYKKIR-UGSOOPFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 452.77, ALogP 4.51, HBA 4, HBD 1, PSA 67.57, QED 0.72
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
InChIKey: OTRAFCFYTZJLKH-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.94, ALogP 3.56, HBA 4, HBD 0, PSA 64.41, QED 0.77
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SIK2
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: NXFHEWHRZWCTEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.6, ALogP 3.66, HBA 8, HBD 1, PSA 79.54, QED 0.45
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: CIYPRIYMRXXGKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)c1c(n2/C=C\c2ccccc2)CCN(C)C1
InChIKey: XQDRWCFJBHLWPR-RAXLEYEMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human recombinant dopamine D2S receptor expressed in CHO cells
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 302.42, ALogP 4.57, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12
InChIKey: IDFOCEQDKOOOER-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.3, ALogP 3.4, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(n2cccc2)CC1
InChIKey: VWASPBPUXCRHTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 353.34, ALogP 4.26, HBA 3, HBD 1, PSA 46.5, QED 0.9
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N
InChIKey: HNWZKSBXLQWJOE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.41, ALogP 4.66, HBA 4, HBD 3, PSA 111.2, QED 0.38
Compound (SMILES): COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIKey: BZBBTGCKPRSPGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 309.32, ALogP 2.76, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIKey: KRPHBUMURAALTO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human recombinant adrenergic alpha2A receptor expressed in insect Sf9 cells
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 318.46, ALogP 4.49, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
InChIKey: MHTJEUOFLVQMCL-NJHPPEEMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccc(F)c1
InChIKey: FYGREZKTJIXWIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 297.37, ALogP 2.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: ZDUOYBOFMKORCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.47, ALogP 6.42, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1
InChIKey: UZEPPAOAIDTLTK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 381.26, ALogP 3.54, HBA 4, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: HNIFCPBQMKPRCX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.84, ALogP 2.88, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: SYWUIAOLWMUYTP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.68, HBA 7, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIKey: POVKMUXXHHNJIG-CECLQJIQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 526.59, ALogP 5.66, HBA 6, HBD 3, PSA 126.46, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: OXAVBDIDWNTRGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 1772 nM (pChEMBL 5.75)
Descriptors: MW 520.92, ALogP 5.87, HBA 5, HBD 1, PSA 99.35, QED 0.35
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: VWVSBHGCDBMOOT-IIEHVVJPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 1.169 nM (pChEMBL 8.930000305175781)
Descriptors: MW 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: SJFWZPJFJSGSAB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.3, ALogP 4.44, HBA 3, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: YJQYGQPSFWVGBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.53, ALogP 4.2, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: TZUJORCXGLGWDV-DZBJMWFRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of intracellular calcium level
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: FUDQNOGEMXSUSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 2383 nM (pChEMBL 5.619999885559082)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: GRTNSMJZOUBADB-YTOTVDJJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 292.38, ALogP 3.84, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(N3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: HBKAYDPFQWXZQU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK-293-A2B cells incubated for 30 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.35, ALogP 2.72, HBA 5, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN(CC3CC3)C3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIKey: MPWYHMZQNZPQHG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.57, ALogP 4.32, HBA 4, HBD 2, PSA 81.15, QED 0.5
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: YKMSTUDOGGAEJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIKey: BQOUGDGGUWVLTD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.84, ALogP 3.96, HBA 5, HBD 0, PSA 37.19, QED 0.66
Compound (SMILES): Cn1c(CN2CCN(c3ncc(Cl)cn3)CC2)nc2ccccc21
InChIKey: IXXZGBOSQDVMTC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.83, ALogP 2.34, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): Cn1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: HMTVAZYSTOCXKI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.41, ALogP 3.91, HBA 4, HBD 0, PSA 24.3, QED 0.69
Compound (SMILES): Cn1c(CN2CCN(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIKey: KGAWYOXARZIJOP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.49, ALogP 3.51, HBA 6, HBD 0, PSA 37.19, QED 0.56
Compound (SMILES): Cn1c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccc21
InChIKey: OBGKLELCXBROAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 375.4, ALogP 3.31, HBA 5, HBD 0, PSA 37.19, QED 0.7
Compound (SMILES): CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: AZYDQCGCBQYFSE-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.81, ALogP 4.17, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WOBGBOUAUABUFZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97520
Assay: Antagonist activity at C5a receptor in rat RAW264.7 cells assessed as inhibition of anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 444.58, ALogP 3.95, HBA 4, HBD 0, PSA 74.76, QED 0.58
Compound (SMILES): C=CCN(c1ccccc1N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: WLHVFPKZYDQKGS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97520
Assay: Antagonist activity at C5a receptor in rat RAW264.7 cells assessed as inhibition of anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 496.65, ALogP 5.07, HBA 4, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(=O)NCc3cccc(OC)c3)c2)c1
InChIKey: XDBOLPFDJWTESQ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 3.56, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)c2ccsc2)cc1
InChIKey: UCDRKLUVICISKI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97520
Assay: Antagonist activity at C5a receptor in rat RAW264.7 cells assessed as inhibition of anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.48, ALogP 4.11, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O
InChIKey: VQGBOYBIENNKMI-LJAQVGFWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 565.58, ALogP 6.29, HBA 5, HBD 3, PSA 141.44, QED 0.21
Compound (SMILES): Cn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: LCNDUGHNYMJGIW-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 302.33, ALogP 3.86, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KOTGODCEORJYIF-QAQDUYKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: BESWQYUOFDGBAT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9765 nM (pChEMBL 5.010000228881836)
Descriptors: MW 316.36, ALogP 4.17, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: HRSJEMJKLHWGLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.35, ALogP 5.11, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3)CC2)nc2ccccc21
InChIKey: JSJOIAGWCLDVRP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 305.42, ALogP 3.95, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.54, ALogP 5.62, HBA 5, HBD 3, PSA 105.75, QED 0.28
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3F)CC2)nc2ccccc21
InChIKey: AMADNKXMEDYTCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist activity at mGluR1
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: RARDZQWGAVAIAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 339.87, ALogP 4.61, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3C(F)(F)F)CC2)nc2ccccc21
InChIKey: DGWBQMLESHGUBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cn1c(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21
InChIKey: VFHXPWOCQCSEPK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: SCFTWYRRDFJRSO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: FULBTJANHDAKTA-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.52, ALogP 4.41, HBA 7, HBD 3, PSA 131.53, QED 0.32
Compound (SMILES): Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: ZUFPYCGWUXYDBH-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.52, ALogP 4.41, HBA 7, HBD 3, PSA 131.53, QED 0.32
Compound (SMILES): Cn1c(CN2CCC(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIKey: VMVIBHPQZUBRKV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.87, ALogP 4.61, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cn1c(CN2CCC(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIKey: ZDOBRSDAKYWSHM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.5, ALogP 4.56, HBA 5, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cn1c(CN2CCC(c3nsc4ccccc34)CC2)nc2ccccc21
InChIKey: HYGJPVUOYCSNGB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.5, ALogP 4.56, HBA 5, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIKey: OTTSZTXIWXPOIL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.86, ALogP 5.02, HBA 4, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: KFUFYKHPONJLKZ-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3O)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: XXSQNJQHHHVCBG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by microplate scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DCKMTGBFLNPJPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3OC(F)(F)F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZQXWSHOYNMQRDD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by microplate scintillation counting
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 624.69, ALogP 6.57, HBA 10, HBD 1, PSA 84.87, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: CVMUHXWSBHMVGZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 541.68, ALogP 5.72, HBA 9, HBD 0, PSA 72.84, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZIJIMHMKDXTURQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 512.64, ALogP 6.57, HBA 8, HBD 0, PSA 69.6, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3F)c2cc1OCCCN1CCN(C)CC1
InChIKey: IPIWNOAWKGRYOY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HFNHAPQMXICKCF-USJMABIRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human recombinant urotensin 2 receptor expressed in CHO cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1388.59
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccccc3c1C2
InChIKey: IXKSTMMYYGJGBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): COc1cc2c(c(OC)c1)-c1[nH]c3ccccc3c1C2
InChIKey: MMBFXDAGMDPGOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1cc2c(cc1C3)OCO2
InChIKey: YUOJWSJWXUSNJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.27, ALogP 3.47, HBA 2, HBD 1, PSA 34.25, QED 0.52
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SRNHAKVSFVSSPN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1
InChIKey: MOQBNQNUPNPLCH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by microplate scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: OZWMSXPIQVMFDE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by microplate scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: CYXVEZJWVJIFPJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): Fc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: JWTKADSGXREMMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 223.25, ALogP 3.88, HBA 0, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DIOOREPVPOCQKL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZEXJBANGHOAHDZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DWCZEZXJZXJTHE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): Clc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: WTKJHEZXNWTPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 239.71, ALogP 4.39, HBA 0, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: MZWALFBOTNMRTP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by microplate scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: ZGTHJDQZGGIPLL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): Brc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: UDCPKOZAKWHAJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.16, ALogP 4.5, HBA 0, HBD 1, PSA 15.79, QED 0.49
Compound (SMILES): Oc1cccc2c1Cc1c-2[nH]c2ccccc12
InChIKey: IMGWVISYLAOZSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: AECQYBVEPFXPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(F)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: KBJCTAIADOTYHC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: WCRYRBRNFCXTTR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: AXMDZPQSJQHLHJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): c1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: BMGLVVNENOOPFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 17830 nM (pChEMBL 4.75)
Descriptors: MW 205.26, ALogP 3.74, HBA 0, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)-c1[nH]c3ccccc3c1C2
InChIKey: PGXKTNKPMOJOOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1cccc2c1-c1[nH]c3ccccc3c1C2
InChIKey: NBGIRTVZPOCBPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1ccc2c(c1O)Cc1c-2[nH]c2ccccc12
InChIKey: RQSKTJRARCWUOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NQHMMDRPRXVCLT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: UJBJAMOSBBJZBK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1
InChIKey: DXQXEQLCDPJFHI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cccc2c1Cc1c-2[nH]c2ccccc12
InChIKey: XYVGWMLAUJRXFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 235.29, ALogP 3.75, HBA 1, HBD 1, PSA 25.02, QED 0.53
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZUXFIRWLAQBCCS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: WMBJPWPAQLGSFL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by microplate scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: IWYYMIXXPNSHBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 14860 nM (pChEMBL 4.829999923706055)
Descriptors: MW 235.29, ALogP 3.75, HBA 1, HBD 1, PSA 25.02, QED 0.53
Compound (SMILES): COc1ccc2c(c1)-c1[nH]c3ccccc3c1C2
InChIKey: OHJHKPQQIDHAEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 235.29, ALogP 3.75, HBA 1, HBD 1, PSA 25.02, QED 0.53
Compound (SMILES): Oc1ccc(O)c2c1Cc1c-2[nH]c2ccccc12
InChIKey: ZYYKPVBVJWQNLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NACVPONJWZPHAP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PIQNNSKBFMKWGB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19