lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(-c2ccc(Cn3ccnc3)cn2)ccn1
InChIKey: MBAVDMJPGMKVTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): c1cn(Cc2ccc(-c3cncnc3)nc2)cn1
InChIKey: KYMVEIFESFPIQQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 237.27, ALogP 1.78, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(Cn3ccnc3)cn2)cn1
InChIKey: XFIJVPQFPWCILT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.4, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): c1ccc2c(-c3ccc(Cn4ccnc4)cn3)cncc2c1
InChIKey: UIMKXNCUTQFHAC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 286.34, ALogP 3.54, HBA 4, HBD 0, PSA 43.6, QED 0.58
Compound (SMILES): c1csc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: NXBVQFNDCVPKIC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1cn(Cc2ccc(-c3ccsc3)nc2)cn1
InChIKey: CRBPQFZDACMHCD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Clc1ccc(-c2ccc(Cn3ccnc3)cn2)s1
InChIKey: FDAVPEDTGURGBQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 275.76, ALogP 3.71, HBA 4, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): O=Cc1ccc(-c2ccc(Cn3ccnc3)cn2)s1
InChIKey: VILVKXGEHAYVOY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 269.33, ALogP 2.87, HBA 5, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F
InChIKey: GXKRHWPFLHJAKI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 co-incubated with substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.51, ALogP 3.99, HBA 5, HBD 2, PSA 101.03, QED 0.41
Compound (SMILES): N=C(N)SCc1c(F)cccc1Cl
InChIKey: AJLZWUZGPRPJLO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method
Measurement: Kd = 350000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 218.68, ALogP 2.61, HBA 2, HBD 2, PSA 49.87, QED 0.59
Compound (SMILES): Fc1cccc(Cl)c1CN1CCNCC1
InChIKey: PBJVZHBDDDMHIT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 228.7, ALogP 1.88, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Fc1cccc(C2NCCc3sccc32)c1
InChIKey: YBCMZWJYPPOTSI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 233.31, ALogP 3.12, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Nc1ccc2cc(C(F)(F)F)ccc2n1
InChIKey: IMXIFGHLRHXQGE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 3900000 nM (pChEMBL 2.4100000858306885)
Descriptors: MW 212.17, ALogP 2.84, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1cc(N)nc2ccccc12
InChIKey: LAKQBTPNPXHTNB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 1300000 nM (pChEMBL 2.890000104904175)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Nc1cc(C(F)(F)F)c2ccccc2n1
InChIKey: UNRQZWDGGRFKTL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 2900000 nM (pChEMBL 2.5399999618530273)
Descriptors: MW 212.17, ALogP 2.84, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Nc1ccc2cc(-c3ccccc3F)ccc2n1
InChIKey: WLRRZYUYUADNSQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 238.26, ALogP 3.62, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Nc1ccc2cc(-c3ccccc3C(F)(F)F)ccc2n1
InChIKey: PQRMRANNLMCJHJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method
Measurement: Kd = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 288.27, ALogP 4.5, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)C(F)(F)F
InChIKey: NNIONFSOKOHXIB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 195.18, ALogP 2, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC
InChIKey: NRWKOPKPCJMFGI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.5, ALogP 4.36, HBA 6, HBD 1, PSA 87, QED 0.4
Compound (SMILES): O=C(c1cc(=O)c2c(OCc3ccccc3)cccc2o1)N1CCN(Cc2ccccc2)CC1
InChIKey: RKFOXQNWRPAKDL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.53, ALogP 4.33, HBA 5, HBD 0, PSA 62.99, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(=O)c3c(OCCc4ccc(OC)c(OC)c4)cccc3o2)cc1OC
InChIKey: LLCUIAOZTOQYFL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 533.58, ALogP 4.42, HBA 8, HBD 1, PSA 105.46, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccccc5)cccc4o3)c2c1
InChIKey: LBKBNZAWDPODNG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 468.51, ALogP 4.83, HBA 5, HBD 2, PSA 93.56, QED 0.34
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: YOURSKBAKQLDQW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(C)cc5)cccc4o3)c2c1
InChIKey: PBCHRNMPZHSGCE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.54, ALogP 5.14, HBA 5, HBD 2, PSA 93.56, QED 0.32
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCCc5ccccc5)cccc4o3)c2c1
InChIKey: FKUBLBYFKIZFLV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.54, ALogP 4.88, HBA 5, HBD 2, PSA 93.56, QED 0.31
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: MOHYPRXHKRXDSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: FlashPlates from Perkin Elmer (Boston, Mass., USA) with a 50 μl reaction volume are used. The reaction cocktail was pipetted in 4 steps in the following order: 15 μl of ATP solution (in H2O), 20 μl of assay buffer (see below), 5 μl of test sample in 10% DMSO, 10 μl of enzyme/substrate mixture (in H2O). The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [γ-33P]-ATP (approx. 8×10^5 cpm per well), protein kinase (variable amounts; see Table 1), and substrate (variable amounts). Certain assays also contained 1 mM CaCl2, 4 mM EDTA, 5 μg/ml Phosphatidylserine and 1 μg/ml 1.2-Dioleyl-glycerol. The MYLK2, CAMK1D, CAMK2A, CAMK2B, CAMK2D, CAMK4, CAMKK2, DAPK2 and EEF2K assays additionally contained 1 μg/ml Calmodulin and 0.5 mM CaCl2. The PRKG1 and PRKG2 assays additionally contained 1 μM cGMP. Recombinant Protein Kinases: All protein kinases were expressed in Sf9 insect cells or in E. coli as recombinant GST-fusion proteins or His-tagged proteins. All kinases were produced from human cDNAs, except JAK2, for which the mouse cDNA was used. Kinases were purified by affinity chromatography using either GSH-agarose (Sigma) or Ni-NTH-agarose (Qiagen). The purity of the protein kinases was examined by SDS-PAGE/coomassie staining. The identity of the protein kinases was checked by mass spectroscopy. Assays were made under license from Chemicon International Inc. for JAK2. The reaction cocktails were incubated at 30° C. for 80 minutes. The reaction was stopped with 50 μl of 2% (v/v) H3PO4, plates were aspirated and washed two times with 200 μl 0.9% (w/v) NaCl. All assays were performed with a BeckmanCoulter Biomek 2000/SL robotic system. Incorporation of 33Pi (counting of "cpm") was determined with a microplate scintillation counter (Microbeta, Wallac).
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 433.7, ALogP 6.28, HBA 4, HBD 1, PSA 56.73, QED 0.41
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccccc1
InChIKey: WSWVKBVVBIPYKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.37, ALogP 4.32, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(Cl)cc1
InChIKey: QJVWSZUUCBXFHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.81, ALogP 4.98, HBA 4, HBD 1, PSA 56.73, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1
InChIKey: IWHNLQIOFUKXPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 360.39, ALogP 4.33, HBA 5, HBD 1, PSA 65.96, QED 0.59
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIKey: GFOXDPBTRIMUAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.36, ALogP 4.23, HBA 6, HBD 1, PSA 99.87, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1
InChIKey: AQJQNSDTWMNXDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.39, ALogP 4.63, HBA 4, HBD 1, PSA 56.73, QED 0.59
Compound (SMILES): N#Cc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1
InChIKey: ANRRTHFTTBOMDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.38, ALogP 4.19, HBA 5, HBD 1, PSA 80.52, QED 0.6
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1
InChIKey: BKQBEQKYPKFBES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.36, ALogP 5.34, HBA 4, HBD 1, PSA 56.73, QED 0.47
Compound (SMILES): NC(=O)c1c(-c2ccncc2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIKey: PBRSWXXASPFCPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 382.64, ALogP 3.58, HBA 5, HBD 2, PSA 99.82, QED 0.72
Compound (SMILES): CCOC(=O)c1c(-c2ccncc2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIKey: YHLVWRHHYTYZJU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.68, ALogP 4.65, HBA 6, HBD 1, PSA 83.03, QED 0.63
Compound (SMILES): NC(=O)c1c(-c2ccncc2)nn(-c2ccccc2)c1N
InChIKey: PJVOJOAOUWJXHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 279.3, ALogP 1.62, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): Nc1c(C(=O)O)c(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZZRPBQTWUXGZKR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 383.62, ALogP 4.17, HBA 5, HBD 2, PSA 94.03, QED 0.71
Compound (SMILES): Nc1cc(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: VCCMPDALPAMAII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.61, ALogP 4.48, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): Fc1ccc(-c2cn(-c3c(Cl)cc(Cl)cc3Cl)nc2-c2ccncc2)cc1
InChIKey: VUISWODXQKDVMP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.69, ALogP 6.7, HBA 3, HBD 0, PSA 30.71, QED 0.37
Compound (SMILES): Fc1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccncc2)cc1
InChIKey: DMIGACMAOGRELI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.35, ALogP 5.76, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: UBOYPBCRADXXHA-DHZHZOJOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 280.32, ALogP 3.31, HBA 3, HBD 0, PSA 38.83, QED 0.48
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: KWHVJRMEOWQGSP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 268.31, ALogP 2.84, HBA 3, HBD 0, PSA 38.83, QED 0.62
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: WOMUSAXWFPILBI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 282.34, ALogP 3.23, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: VYMCTNRLTPNOHK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 296.37, ALogP 3.62, HBA 3, HBD 0, PSA 38.83, QED 0.58
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: XTQASXYZQDOBOJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 310.39, ALogP 4.01, HBA 3, HBD 0, PSA 38.83, QED 0.42
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: ZFBCBALKAKGXMN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: YSTXMJDWJDLVHP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 338.45, ALogP 4.79, HBA 3, HBD 0, PSA 38.83, QED 0.36
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: PSSVYUFBGFKVFA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.39, ALogP 4.01, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: WNYUUWQXEKRSCF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: REIJDBDNPZUXPR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.45, ALogP 4.79, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: PISSMKOPZHXRDK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.47, ALogP 5.18, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: UTZKLMVZTMLDLN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.5, ALogP 5.57, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: AOCGELVRLFXADV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.53, ALogP 5.96, HBA 3, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: CJGKKUAIDKSDNO-SDNWHVSQSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.4, ALogP 4.48, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): O=C(C/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: CBSORJVNCVUBFL-VOTSOKGWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 4.87, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): O=C(/C=C/Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: MPENBQWUCYQYMM-IZZDOVSWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 4.56, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: AADKPDGTJHDJAJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: ASZRLADWUPGGIS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 296.37, ALogP 3.15, HBA 3, HBD 0, PSA 38.83, QED 0.58
Compound (SMILES): O=C(CCCc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: NUXPZPAJHNMQHK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.39, ALogP 3.54, HBA 3, HBD 0, PSA 38.83, QED 0.55
Compound (SMILES): O=C(CN1CCN(c2ccnc(Nc3ncc(-c4cccnc4)s3)c2)CC1)N1CCOCC1
InChIKey: QCBHCZCWZWNPGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.58, ALogP 2.32, HBA 9, HBD 1, PSA 86.72, QED 0.59
Compound (SMILES): OCC1CN(c2ccnc(Nc3ncc(-c4cccnc4)s3)c2)CCO1
InChIKey: JROIOLKNLAZRTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 369.45, ALogP 2.54, HBA 8, HBD 2, PSA 83.4, QED 0.71
Compound (SMILES): Cc1ccc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)cn1
InChIKey: GGKLVRKIZQTCIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 352.47, ALogP 3.06, HBA 7, HBD 2, PSA 65.97, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2ccnc(Nc3ncc(-c4ccc(C)nc4)s3)c2)CC1
InChIKey: PRKPSHPNLXHMEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 394.5, ALogP 3.32, HBA 7, HBD 1, PSA 74.25, QED 0.73
Compound (SMILES): Cc1ccc(-c2cnc(Nc3cc(N4CCN(S(C)(=O)=O)CC4)ccn3)s2)cn1
InChIKey: QARVJXQVKYKZPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 430.56, ALogP 2.73, HBA 8, HBD 1, PSA 91.32, QED 0.67
Compound (SMILES): c1ccc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)cc1
InChIKey: KZXWPXONQPSDJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.45, ALogP 3.36, HBA 6, HBD 2, PSA 53.08, QED 0.76
Compound (SMILES): Brc1cccc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIKey: BDWSVRWSIMMMPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 > 1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 416.35, ALogP 4.12, HBA 6, HBD 2, PSA 53.08, QED 0.67
Compound (SMILES): OCCNc1ccnc(Nc2ncc(-c3cncnc3)s2)c1
InChIKey: LELCYHLXNZROSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.37, ALogP 2.14, HBA 8, HBD 3, PSA 95.85, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncnc4)s3)c2)CC1
InChIKey: HISVYAJUMCBXCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.52, ALogP 1.82, HBA 9, HBD 1, PSA 104.21, QED 0.67
Compound (SMILES): Cc1ncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)cn1
InChIKey: ADMKRAXLUPXUIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 353.46, ALogP 2.46, HBA 8, HBD 2, PSA 78.86, QED 0.75
Compound (SMILES): Cc1ncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)cn1
InChIKey: GUJRFGVYEUFMBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.44, ALogP 2.88, HBA 8, HBD 1, PSA 76.06, QED 0.77
Compound (SMILES): Cc1ncc(-c2cnc(Nc3cccc(N4CCNCC4)n3)s2)cn1
InChIKey: RSJGHGUEQGPMMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.46, ALogP 2.46, HBA 8, HBD 2, PSA 78.86, QED 0.75
Compound (SMILES): Cc1ncc(-c2cnc(Nc3cccc(NCCCN)n3)s2)cn1
InChIKey: LOUFGUOGVYYARE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 341.44, ALogP 2.81, HBA 8, HBD 3, PSA 101.64, QED 0.57
Compound (SMILES): N#Cc1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIKey: SBRAJBZUTYBDLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.45, ALogP 2.62, HBA 8, HBD 2, PSA 89.76, QED 0.74
Compound (SMILES): N#Cc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: GGNJVOIJSOFBDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 364.43, ALogP 3.05, HBA 8, HBD 1, PSA 86.96, QED 0.76
Compound (SMILES): OCC#Cc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: CJSMKBNFYGUSHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.47, ALogP 2.52, HBA 8, HBD 2, PSA 83.4, QED 0.66
Compound (SMILES): c1cncc(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)c1
InChIKey: NWDVUFMFJOBAFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.51, ALogP 4.24, HBA 8, HBD 1, PSA 76.06, QED 0.52
Compound (SMILES): COc1ncccc1-c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: YHJOSFYDIXJAGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 446.54, ALogP 4.25, HBA 9, HBD 1, PSA 85.29, QED 0.47
Compound (SMILES): c1ncc(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)cn1
InChIKey: CCFFFQSJNBTIIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.5, ALogP 3.64, HBA 9, HBD 1, PSA 88.95, QED 0.53
Compound (SMILES): COc1ncc(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)cn1
InChIKey: DUYDPPVRCRDTFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.52, ALogP 3.65, HBA 10, HBD 1, PSA 98.18, QED 0.47
Compound (SMILES): c1cc(N2CCOCC2)cc(Nc2ncc(-c3cncc(-c4cn[nH]c4)c3)s2)n1
InChIKey: AJRYTCKDSFVPCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.49, ALogP 3.57, HBA 8, HBD 2, PSA 91.85, QED 0.52
Compound (SMILES): c1cc(N2CCNCC2)cc(Nc2ncc(-c3cncc(-c4cn[nH]c4)c3)s2)n1
InChIKey: BQLMSQOLZAQQCV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.5, ALogP 3.14, HBA 8, HBD 3, PSA 94.65, QED 0.47
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIKey: KUWDNGVTUHQSDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 424.53, ALogP 1.44, HBA 9, HBD 4, PSA 121.09, QED 0.45
Compound (SMILES): NCCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: GXTGMRQGYJPOSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.55, ALogP 2.26, HBA 9, HBD 3, PSA 118.29, QED 0.46
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: TWDABHIMTXVQHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 425.52, ALogP 1.87, HBA 9, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1
InChIKey: ACQFRIFMXKIEAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 502.63, ALogP 1.11, HBA 10, HBD 3, PSA 146.44, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1
InChIKey: LYIJASRYGMSEKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.57, ALogP 1.7, HBA 9, HBD 3, PSA 129.37, QED 0.48
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1
InChIKey: KHXSCCNIHWKJPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 459.53, ALogP 3.27, HBA 8, HBD 3, PSA 109.06, QED 0.5
Compound (SMILES): CNCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: VJBKFJDSSUVSPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.55, ALogP 2.13, HBA 9, HBD 3, PSA 104.3, QED 0.46
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3cc(CN4CCOCC4)ccn3)s2)c1
InChIKey: NZHZVDGBBZFVPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 439.55, ALogP 1.86, HBA 9, HBD 3, PSA 118.29, QED 0.49
Compound (SMILES): NC/C=C/c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: DGFBQIUWOOMLCQ-OWOJBTEDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 394.5, ALogP 3.15, HBA 8, HBD 2, PSA 89.19, QED 0.66
Compound (SMILES): NCCCc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: YCMLKWGLPBDWLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.52, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.63
Compound (SMILES): NCCC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: YBBVSMWRDQQUCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 410.5, ALogP 2.71, HBA 9, HBD 2, PSA 106.26, QED 0.57
Compound (SMILES): N#Cc1ccc(-n2c(=O)n(Cc3ccccc3)c3ccccc32)cc1C(F)(F)F
InChIKey: HWNIORKTZJWAAI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.37, ALogP 4.73, HBA 4, HBD 0, PSA 50.72, QED 0.51
Compound (SMILES): CC(C)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIKey: XIINXGXOOLPWAA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 345.32, ALogP 4.26, HBA 4, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): CCn1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIKey: BTMLGHLAFDVEKP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 331.3, ALogP 3.7, HBA 4, HBD 0, PSA 50.72, QED 0.72
Compound (SMILES): N#Cc1ccc(-n2c(=O)n(Cc3ccccc3)c3cccnc32)cc1C(F)(F)F
InChIKey: JZCZUGNSIGRBRB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.36, ALogP 4.13, HBA 5, HBD 0, PSA 63.61, QED 0.53
Compound (SMILES): N#Cc1ccc(-n2c(=O)n(Cc3ccccc3)c3ncccc32)cc1C(F)(F)F
InChIKey: MDQIWYYSDIRWJE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 394.36, ALogP 4.13, HBA 5, HBD 0, PSA 63.61, QED 0.53
Compound (SMILES): N#Cc1ccc(-n2c(=O)n(Cc3ccccn3)c3ccccc32)cc1C(F)(F)F
InChIKey: QOVBXGSIXUNAKM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.36, ALogP 4.13, HBA 5, HBD 0, PSA 63.61, QED 0.53
Compound (SMILES): N#Cc1ccc(-n2c(=O)n(Cc3cccnc3)c3ccccc32)cc1C(F)(F)F
InChIKey: SYZJDPJWRVIHDM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.36, ALogP 4.13, HBA 5, HBD 0, PSA 63.61, QED 0.53
Compound (SMILES): CC(c1ccccc1)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIKey: SKIBUXKPNGJOQZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.4, ALogP 5.29, HBA 4, HBD 0, PSA 50.72, QED 0.46
Compound (SMILES): N#Cc1ccc(-n2c(=O)n(Cc3nc(-c4ccccn4)no3)c3ccccc32)cc1Cl
InChIKey: UVEJZTCKEIUBOW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.84, ALogP 3.81, HBA 8, HBD 0, PSA 102.53, QED 0.43
Compound (SMILES): CC(c1nc(-c2ccccn2)no1)n1c(=O)n(-c2ccc(C#N)c(Cl)c2)c2ccccc21
InChIKey: NTQILGXYQYLUHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 442.87, ALogP 4.37, HBA 8, HBD 0, PSA 102.53, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)C(=O)N3c2ccc(C#N)c(C(F)(F)F)c2)cc1F
InChIKey: QSUAHXVHDKZJSI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 481.45, ALogP 5.7, HBA 3, HBD 1, PSA 73.2, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)C(=O)N3c2ccc(C#N)c(OC)c2)cc1F
InChIKey: HGIKJIYTWFZEGM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 443.48, ALogP 4.69, HBA 4, HBD 1, PSA 82.43, QED 0.63
Compound (SMILES): COc1cc(N2C(=O)C(C)(C)c3cc(-c4cccnc4OC)ccc32)ccc1C#N
InChIKey: KMMZZAJLMZXCQW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.45, ALogP 4.59, HBA 5, HBD 0, PSA 75.45, QED 0.64
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S
InChIKey: VKFKRUBGSQHJSA-POHAHGRESA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 325.37, ALogP 1.77, HBA 6, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): O=C1S/C(=C\c2cc(Cl)ccc2O)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: BBRNHDJYYOJNPV-NVNXTCNLSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.8, ALogP 4.19, HBA 6, HBD 1, PSA 100.75, QED 0.48
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccccc3O)SC2=S)c1
InChIKey: GRZLHGXVUKGZAV-ZROIWOOFSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 357.41, ALogP 3.5, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O
InChIKey: HXSRAKGAZOSYEH-WFQOKMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 454.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.45, QED 0.45
Compound (SMILES): COc1c(O)cc(C2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O
InChIKey: IZMSMYAPBBZFQP-IMTZNOAFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 470.52, ALogP 4.43, HBA 8, HBD 5, PSA 136.68, QED 0.37
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: FVUVHWPNLPHERN-SICWBLJQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 92400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48