lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCCC(=O)NCCOCCOCCN)c2ccccc2-3)cc1
InChIKey: DUAGYIZWZBIOEE-LHEWISCISA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 811.94, ALogP 3.77, HBA 11, HBD 4, PSA 206.59, QED 0.07
Compound (SMILES): CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: LWJQJBOPDYTMKC-KLNDKWMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 516.59, ALogP 2.97, HBA 8, HBD 3, PSA 104.39, QED 0.45
Compound (SMILES): CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: HKWYAXWRNXVBPN-VWKWMHJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 556.66, ALogP 3.75, HBA 8, HBD 3, PSA 104.39, QED 0.38
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(/C=N/NC(=O)Nc3nc4ccc(N5CCOCC5)cc4s3)c(O)c2)cc1
InChIKey: KEBCSFPPGRQIGF-FDAWAROLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs
Measurement: EC50 = 18230 nM (pChEMBL 4.739999771118164)
Descriptors: MW 559.69, ALogP 5.87, HBA 8, HBD 3, PSA 108.31, QED 0.19
Compound (SMILES): N[C@@H](CC(=O)N1C[C@H](CO)[C@@H](c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C1)Cc1ccc(Cl)cc1
InChIKey: UXESSWKATFQQDS-NQHRYMMQSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using GSNKSKPKDASQRRR-NH2 as substrate by CPM fluorescence assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 558.48, ALogP 4.81, HBA 4, HBD 3, PSA 95.66, QED 0.35
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cc([C@H]2CN(C(=O)CC(O)Cc3ccc(Cl)cc3)C[C@@H]2CO)ccc1Cl
InChIKey: LMARVLAZWJAMGJ-TYIXABJVSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using GSNKSKPKDASQRRR-NH2 as substrate by CPM fluorescence assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 559.47, ALogP 4.84, HBA 4, HBD 3, PSA 89.87, QED 0.35
Compound (SMILES): CN(C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)c1cnc2[nH]ccc2n1
InChIKey: GJAHMBFLWRYELA-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 352.42, ALogP 0.53, HBA 5, HBD 2, PSA 111.29, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1
InChIKey: CKMFTSBBYPXJFT-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): CCCCCCCc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1
InChIKey: KKJUVZPJQAOMAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Competitive binding to human GST-tagged PPAR-gamma by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.43, ALogP 5.38, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIKey: FWKBFPFKHVTISW-FCEXRKLGSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31
InChIKey: FWKBFPFKHVTISW-YKNBVUCPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 > 83 nM (pChEMBL 7.080999851226807)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@H](C)CN31
InChIKey: FWKBFPFKHVTISW-KMYSVGJSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@@H](C)CN31
InChIKey: FWKBFPFKHVTISW-RWNMLDIDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31
InChIKey: YUFDLDKPRBELKV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.84, ALogP 1.68, HBA 7, HBD 2, PSA 113.77, QED 0.63
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(C(F)(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: BIWANTQRBZHDNP-FHZAEYJHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.35, ALogP 1.88, HBA 7, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: OHJASJJMGQDYNR-FHZAEYJHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 438.36, ALogP 1.8, HBA 7, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): COCc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31
InChIKey: LOKRLVDIXVYVSI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.41, ALogP 1, HBA 8, HBD 2, PSA 123, QED 0.67
Compound (SMILES): CC1CN2c3c(cc4c(C5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1
InChIKey: QKEHSEZUBTWJJC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.42, ALogP 1.73, HBA 7, HBD 2, PSA 113.77, QED 0.67
Compound (SMILES): CC1CN2c3c(cc4c(C(C)(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1
InChIKey: QSLVDRVWWJPQIM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.46, ALogP 2.16, HBA 7, HBD 2, PSA 113.77, QED 0.6
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)CC(C)CN31
InChIKey: ZTIMRGPSOAADPP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.41, ALogP 2.03, HBA 6, HBD 2, PSA 104.54, QED 0.66
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(Cl)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: XLGIJKUFLIGITI-DDZXGWPLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.8, ALogP 1.51, HBA 7, HBD 2, PSA 113.77, QED 0.62
Compound (SMILES): COc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIKey: JTGPFBMJIYJYNZ-CYVIZDSUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 418.38, ALogP 0.87, HBA 8, HBD 2, PSA 123, QED 0.65
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: SBWCMUMKNBMKNA-DDZXGWPLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.37, ALogP 0.44, HBA 8, HBD 3, PSA 139.79, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIKey: NXGHLOHFUASLGZ-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 516.48, ALogP 2.72, HBA 10, HBD 0, PSA 114.55, QED 0.45
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2C#N)cn1
InChIKey: YPZUCWRGPJUFCO-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.5, ALogP 2.45, HBA 11, HBD 0, PSA 138.34, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C#N)cc2C#N)cn1
InChIKey: XLBVREOEQLOFGF-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 470.42, ALogP 2.92, HBA 10, HBD 0, PSA 127.99, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: OKBIYBZBOXQZAS-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 498.49, ALogP 2.58, HBA 10, HBD 0, PSA 114.55, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2)cn1
InChIKey: IDFYVOMBWZBNGK-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.51, ALogP 2.72, HBA 10, HBD 0, PSA 114.55, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C#N)cc2F)cn1
InChIKey: DJPAKBMZZYZGIM-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 463.4, ALogP 3.18, HBA 9, HBD 0, PSA 104.2, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(-n3cnnn3)cc2F)cn1
InChIKey: AVUCFLHYBFWMSM-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 506.42, ALogP 2.29, HBA 12, HBD 0, PSA 124.01, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: IXIWGIOCETWRTM-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(OS(C)(=O)=O)cc2F)cn1
InChIKey: UTOPRESBQKAWRB-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 532.48, ALogP 2.65, HBA 11, HBD 0, PSA 123.78, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S+](C)[O-])cc2F)cn1
InChIKey: WCQOTOGCXLWYJC-AUJFFYSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.51, ALogP 3.19, HBA 9, HBD 0, PSA 103.47, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=N)=O)cc2F)cn1
InChIKey: CDEAEZQLBRDDDP-OYDRJWEHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.52, ALogP 3.49, HBA 10, HBD 1, PSA 121.33, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIKey: XCGRMHQPVVAZAS-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.48, ALogP 2.72, HBA 10, HBD 0, PSA 114.55, QED 0.45
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S+](C)[O-])cc2F)cn1
InChIKey: CMPJIODIHHCIRU-AUJFFYSJSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.51, ALogP 3.19, HBA 9, HBD 0, PSA 103.47, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=N)=O)cc2F)cn1
InChIKey: ZNZDMMQGUVVHRV-OYDRJWEHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 529.52, ALogP 3.49, HBA 10, HBD 1, PSA 121.33, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(N=S(C)(C)=O)cc2F)cn1
InChIKey: XHLVPOJFTMKAHC-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.52, ALogP 3.67, HBA 10, HBD 0, PSA 109.84, QED 0.44
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: APOAEXWNXLHNHP-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 562.54, ALogP 2.72, HBA 9, HBD 0, PSA 111.16, QED 0.47
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(OS(C)(=O)=O)cc2F)cn1
InChIKey: WEUUMZLPXYLJKY-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.51, ALogP 2.51, HBA 10, HBD 0, PSA 120.39, QED 0.37
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIKey: GHPSDAPCCXIXEV-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.52, ALogP 2.58, HBA 9, HBD 0, PSA 111.16, QED 0.5
Compound (SMILES): CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(CS(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1
InChIKey: HGOCZXVINVMQGD-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.59, ALogP 2.96, HBA 10, HBD 0, PSA 114.55, QED 0.45
Compound (SMILES): CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1
InChIKey: HCOCJWJTYDDBRV-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.56, ALogP 2.82, HBA 10, HBD 0, PSA 114.55, QED 0.49
Compound (SMILES): OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21
InChIKey: LJWMTSMUQJNHOC-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Binding affinity to N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) by SPR assay
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.5, ALogP 4.47, HBA 3, HBD 3, PSA 52.98, QED 0.36
Compound (SMILES): O[C@H](CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21
InChIKey: LJWMTSMUQJNHOC-LJQANCHMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.5, ALogP 4.47, HBA 3, HBD 3, PSA 52.98, QED 0.36
Compound (SMILES): O[C@@H](CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21
InChIKey: LJWMTSMUQJNHOC-IBGZPJMESA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.5, ALogP 4.47, HBA 3, HBD 3, PSA 52.98, QED 0.36
Compound (SMILES): OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BBTFHKNAZNYZNG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.39, ALogP 5.78, HBA 3, HBD 3, PSA 52.98, QED 0.27
Compound (SMILES): OC(CNCCc1ccccc1)Cn1c2ccccc2c2ccccc21
InChIKey: ULYPFEFNGKFKSF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 344.46, ALogP 3.99, HBA 3, HBD 2, PSA 37.19, QED 0.5
Compound (SMILES): COCCNCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: DQCZRHTWUGFQOP-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 298.39, ALogP 2.39, HBA 4, HBD 2, PSA 46.42, QED 0.66
Compound (SMILES): OCCNCC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: OXGQUYAYFRUDHS-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.15, ALogP 3.26, HBA 4, HBD 3, PSA 57.42, QED 0.51
Compound (SMILES): CC(C)(CO)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: PCMVQLYXPISLLP-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 297.4, ALogP 3.56, HBA 3, HBD 2, PSA 45.39, QED 0.76
Compound (SMILES): CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21
InChIKey: BLTONWSCODZCNA-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Binding affinity to N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) by SPR assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 505.66, ALogP 6.35, HBA 5, HBD 2, PSA 51.35, QED 0.23
Compound (SMILES): CC(C)NC[C@@H](O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21
InChIKey: BLTONWSCODZCNA-XMMPIXPASA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.66, ALogP 6.35, HBA 5, HBD 2, PSA 51.35, QED 0.23
Compound (SMILES): CC(C)NC[C@H](O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21
InChIKey: BLTONWSCODZCNA-DEOSSOPVSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 505.66, ALogP 6.35, HBA 5, HBD 2, PSA 51.35, QED 0.23
Compound (SMILES): C=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)O[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]21
InChIKey: LEAHHMLIRIMDNS-PMKWWRLWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 482.75, ALogP 6.98, HBA 3, HBD 2, PSA 49.69, QED 0.19
Compound (SMILES): C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)O[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]21
InChIKey: DIMXKINIOMBQLP-WYNAOKPBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.75, ALogP 6.98, HBA 3, HBD 2, PSA 49.69, QED 0.19
Compound (SMILES): C=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)O[C@]1(C)CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@H]21
InChIKey: NASVOPQXWLOMMT-QOOSENOVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.75, ALogP 5.8, HBA 4, HBD 3, PSA 69.92, QED 0.19
Compound (SMILES): C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: OECWBZDIEAHTKW-LGDYLFJGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 436.55, ALogP 4.8, HBA 5, HBD 2, PSA 75.99, QED 0.16
Compound (SMILES): C=C[C@H]1OCc2cc3cc(OC)c(O)cc3c(C#C[C@@H](O)/C=C\CCCCCCC)c21
InChIKey: NQXRXJUTUMEEQI-VPXVCDLISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.55, ALogP 5.94, HBA 4, HBD 2, PSA 58.92, QED 0.3
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: FFVRRQMGGGTQRH-HBMYEMETSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 3.04, HBA 4, HBD 1, PSA 62.4, QED 0.84
Compound (SMILES): COc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O
InChIKey: MBPWFMBRNJJXFY-LBPRGKRZSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 510.67, ALogP 2.86, HBA 11, HBD 3, PSA 155.34, QED 0.21
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1nccc(N)n1
InChIKey: NYQACQFVQLHRLI-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.63, ALogP 4.59, HBA 9, HBD 2, PSA 103.38, QED 0.33
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1
InChIKey: VSEGZQPURWAQMY-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.64, ALogP 4.17, HBA 10, HBD 3, PSA 129.4, QED 0.29
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1C(C)Sc1nc(N)cc(N)n1
InChIKey: MGRJEGAUWXSZGM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.6, ALogP 4.93, HBA 9, HBD 2, PSA 109.17, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(C(C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF
InChIKey: PLRSHXVGFPURIR-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.55, ALogP 4.28, HBA 9, HBD 2, PSA 109.17, QED 0.4
Compound (SMILES): CCOc1cc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)ccc1OCCOCCOCCOC
InChIKey: LCIRQJMVFQSFQG-KRWDZBQOSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis
Measurement: IC50 = 429.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 549.72, ALogP 4.38, HBA 12, HBD 2, PSA 136.86, QED 0.15
Compound (SMILES): CCOc1cc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)ccc1OCCOCCOCCOC
InChIKey: LCIRQJMVFQSFQG-QGZVFWFLSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 549.72, ALogP 4.38, HBA 12, HBD 2, PSA 136.86, QED 0.15
Compound (SMILES): COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O
InChIKey: MBPWFMBRNJJXFY-GFCCVEGCSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 510.67, ALogP 2.86, HBA 11, HBD 3, PSA 155.34, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1cc2ccccc2cn1
InChIKey: BMLRTLPESFVXBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 5596 nM (pChEMBL 5.25)
Descriptors: MW 389.5, ALogP 2.96, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIKey: VJMYWLHHQXMODZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIKey: UVSLSTOAZHUYRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2cn1
InChIKey: OTTGJZVMJFEQJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4n3C)CC2)c1
InChIKey: KXFNVJFOSNKNAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.56, ALogP 3.52, HBA 5, HBD 1, PSA 49.74, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3c[nH]c4ccccc34)CC2)c1
InChIKey: FJYOWAGOWYSGRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.53, ALogP 3.51, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2[nH]1
InChIKey: DMVANBWXLUGNDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 444.5, ALogP 4.52, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1
InChIKey: PECNNRFECBMDBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.48, ALogP 3.9, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(Cc2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: VAFZNMGNFLJSPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.52, ALogP 3.76, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)n1
InChIKey: RIHMIJGXAWWJCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.5, ALogP 3.47, HBA 5, HBD 1, PSA 61.61, QED 0.62
Compound (SMILES): CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIKey: QCMWJZZSCGOICB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 502.51, ALogP 3.74, HBA 6, HBD 0, PSA 61.68, QED 0.55
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCCCn2ccnc2)cc1Cl
InChIKey: VXNRXMGFBZVSJE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 484.45, ALogP 4.78, HBA 6, HBD 0, PSA 73.02, QED 0.41
Compound (SMILES): CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(CCCCCCn2ccnc2)cc1Cl
InChIKey: SUWBLEVBVWURMG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.51, ALogP 5.56, HBA 6, HBD 0, PSA 73.02, QED 0.32
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: LFUKSJMPHXRAHE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of recombinant Leishmania major NMT using GCGGSKVKPQPPQA[K-Biotin as peptide substrate incubated for 30 mins by scintillation luminescence counter analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.5, ALogP 4.83, HBA 5, HBD 0, PSA 58.44, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCC2CCN(C)CC2)cc1
InChIKey: MUYWJBCCUVIPEV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.61, ALogP 3.53, HBA 5, HBD 0, PSA 58.44, QED 0.69
Compound (SMILES): CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: VHJREOZNHURPGO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.52, ALogP 5.22, HBA 5, HBD 0, PSA 58.44, QED 0.5
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: HLJCVRXGZMOFDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.48, ALogP 5.43, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1N(CC(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: BOHQHSGCHQSRHG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 537.5, ALogP 5.47, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: KUYYPLKQMRSAHE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.49, ALogP 5.77, HBA 5, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCNCC2)cc1Cl
InChIKey: WZELAXINRXHZED-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.45, ALogP 5.08, HBA 5, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIKey: ZTCYDOMZBSOFPS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.47, ALogP 3.94, HBA 6, HBD 0, PSA 61.68, QED 0.49
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl
InChIKey: JEXUGPIZWWTQHG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.48, ALogP 5.47, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl
InChIKey: UGQSROIUKTXJQO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.5, ALogP 5.82, HBA 5, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC2CCN(C)CC2)cc1Cl
InChIKey: PGRFAUBJFXTXLR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.48, ALogP 4.81, HBA 6, HBD 0, PSA 67.67, QED 0.34
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCCCN(C)C)cc1Cl
InChIKey: SIBIDHDLSNTISO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.47, ALogP 5.43, HBA 5, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC[C@@H]2CCCN2C)cc1Cl
InChIKey: YOVVEEOQRUQRLN-KRWDZBQOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 539.48, ALogP 4.81, HBA 6, HBD 0, PSA 67.67, QED 0.32
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC[C@@H]2CCCCN2C)cc1Cl
InChIKey: KWXMQTBCHHHLEA-SFHVURJKSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 553.5, ALogP 5.2, HBA 6, HBD 0, PSA 67.67, QED 0.3
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC[C@H]2CCCN2C)cc1Cl
InChIKey: YOVVEEOQRUQRLN-QGZVFWFLSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 539.48, ALogP 4.81, HBA 6, HBD 0, PSA 67.67, QED 0.32
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC[C@H]2CCCCN2C)cc1Cl
InChIKey: KWXMQTBCHHHLEA-GOSISDBHSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 553.5, ALogP 5.2, HBA 6, HBD 0, PSA 67.67, QED 0.3
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl
InChIKey: HMXOIRBAYFRNIS-GOSISDBHSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 550.5, ALogP 4.47, HBA 6, HBD 0, PSA 61.68, QED 0.45
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1C.O=C(O)C(F)(F)F
InChIKey: BUDQKCSQNXKKSL-IJJRWSRZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 577.77, ALogP 1.98, HBA 7, HBD 3, PSA 137.15, QED 0.25