lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: ZQSONULFAWDAJO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 4657 nM (pChEMBL 5.329999923706055)
Descriptors: MW 300.38, ALogP 3.41, HBA 3, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3-c3ccccc3)nc2c1
InChIKey: QYIHIOVAOFXKMA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 4065 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: TWKAGABGOWTMNM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: OVLFWNCKGOPFPU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: GBMMBKZVOXBMPW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 368.38, ALogP 4.43, HBA 3, HBD 1, PSA 62.82, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIKey: XLSXASRFKWCYKL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 384.38, ALogP 4.31, HBA 4, HBD 1, PSA 72.05, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3F)nc2c1
InChIKey: STZWTQUFIPPPOA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3F)nc2c1
InChIKey: WJKJOKNERLASNI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(-c4ccccc4)c3)nc2c1
InChIKey: WSLDJBIBBVFJHZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3Cl)nc2c1
InChIKey: NXOWVMXRWKZXSK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3Cl)nc2c1
InChIKey: ITFCVHBIFHOZNC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)c(-c4ccccc4)c3)nc2c1
InChIKey: WSRNACDNBXDTGA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3C)nc2c1
InChIKey: IMBFWYWYCCHQOY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3C)nc2c1
InChIKey: UQCBLTGPBKOQCM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(C)c(-c4ccccc4)c3)nc2c1
InChIKey: UFIJMRPHGQWUEU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)n3)nc2c1
InChIKey: YLESIDOZBVSZQT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1
InChIKey: JXONDSQREGQXDN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cncc(-c4ccccc4)c3)nc2c1
InChIKey: YVJHUNTXORFZSN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccnc(-c4ccccc4)c3)nc2c1
InChIKey: WYLTXXROXQGYPA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: KKANPYOQEOCPDF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: AYWOBRMICRHNEJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 407.5, ALogP 3.95, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: TWDJYRDXTHJMHU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 419.38, ALogP 3.67, HBA 5, HBD 1, PSA 84.82, QED 0.55
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)CC(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: ASOXHYLKWBYUGP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 433.41, ALogP 3.72, HBA 5, HBD 1, PSA 84.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cn(-c4ccccc4)ccc3=O)nc2c1
InChIKey: IGDKFGZQZAKEIU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccn(-c4ccccc4)c3=O)nc2c1.Cl
InChIKey: GTLZLQHDDDIYEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TUBOBKVJOSIWIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.32, ALogP 1.96, HBA 5, HBD 6, PSA 125.81, QED 0.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FFHBJDQSGDNCIV-MFVUMRCOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1025.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1
InChIKey: CDSCWARZCDEAKD-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: LPYRYZSEMBYMFP-HFTWOUSFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)cc1
InChIKey: WUMAAYUBQASNEQ-OOAXWGSJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: CGYRWWMWNACLSU-AEISUSGSSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.34, ALogP -1.3, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: ISNMLOJARGEFLK-BQVMBELUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Effective concentration for cAMP production in CHO-KI cells stably transfected with human adenosine A2B receptor cDNA
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 348.36, ALogP -0.91, HBA 9, HBD 4, PSA 148.41, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: WUCYRTXFXRZKSV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.55, ALogP 4.49, HBA 8, HBD 2, PSA 114.81, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: FYALZEQZMVNQCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 by fluorescence polarization assay in presence of 10 mM 2-mercaptoethanol
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 381.31, ALogP 6.98, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: GHDIYQHGVKVLJX-RTBURBONSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.48, ALogP 2.45, HBA 4, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1
InChIKey: ZZFJAPGUVYMXSJ-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q3ZKN1
Assay: Inhibition of dog recombinant cathepsin K using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.57, ALogP 2.92, HBA 6, HBD 1, PSA 89.33, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)sc2c1
InChIKey: MSHULPIKNRKAQH-QZTJIDSGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 515.66, ALogP 2.33, HBA 8, HBD 1, PSA 123.47, QED 0.65
Compound (SMILES): CC(C)(C#N)c1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1
InChIKey: GVFZKOCFOOBUQV-IAGOWNOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.6, ALogP 2.57, HBA 7, HBD 1, PSA 113.12, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1
InChIKey: WIKIUJMLESFHCO-HZPDHXFCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): CCc1c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12
InChIKey: SLFLTKOMDDREOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 4.26, HBA 3, HBD 2, PSA 88.03, QED 0.5
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: WVXDJOGNHLCWST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 10 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.9, ALogP 4.42, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: UQFCFZNAKDXJBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.85, ALogP 4.66, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XNNGJUPVGNOYRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.27, ALogP 5.01, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: LYYFSBQHOLAWII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.82, ALogP 4.5, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC(O)c1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: AFRWXKHLYPWETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.96, ALogP 4.84, HBA 3, HBD 3, PSA 68.36, QED 0.53
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccccc12
InChIKey: FMYCCMUATOKUPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.52, ALogP 4.69, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1
InChIKey: UWWSISYOFNGXQB-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin-k
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.57, ALogP 1.84, HBA 7, HBD 1, PSA 98.56, QED 0.76
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: GEATXDJAPAHPTP-FIDNZITISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 by TR-FRET analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.27, ALogP 1.8, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIKey: BNPONKLNSVKAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.39, ALogP 2.62, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: QYQCPRXWGNJKFL-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 426.5, ALogP 2.14, HBA 6, HBD 2, PSA 122.46, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
InChIKey: CKUSCWLPGIBNJZ-HNNXBMFYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 2.79, HBA 6, HBD 2, PSA 106.14, QED 0.71
Compound (SMILES): CC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C)cc1
InChIKey: IUPXLLWDLOWEBR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.52, ALogP 3.75, HBA 5, HBD 3, PSA 100.19, QED 0.64
Compound (SMILES): CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIKey: WBQNJPBYOGNEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 453.53, ALogP 2.03, HBA 9, HBD 2, PSA 131.76, QED 0.56
Compound (SMILES): CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChIKey: CZNLTCTYLMYLHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as enzyme-mediated metabolite formation using (S)-mephenytoin as substrate incubated for 5 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 278.39, ALogP 4.26, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: BWCCBKUPFRNBAM-LBPRGKRZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.36, ALogP 4.82, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)cc1
InChIKey: ZOQCEVXVQCPESC-VMPITWQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 192.21, ALogP 1.97, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COc1cc(C(O)CNC(C)C)ccc1O
InChIKey: XXCCGRRUBBGZRE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 225.29, ALogP 1.43, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIKey: ZPFVQKPWGDRLHL-WITOOOCMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Indinavir transepithelial transport (basal to apical) (Indinavir: 0.05 uM) in Caco-2 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 527.62, ALogP 5.21, HBA 5, HBD 1, PSA 48.83, QED 0.37
Compound (SMILES): CCCCC[N+](CCCCC)(CCCCC)CCCCC
InChIKey: GJSGYPDDPQRWPK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells
Measurement: Ki = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.[Cl-]
InChIKey: QOYNJNDPPQNAPL-UHFFFAOYSA-M
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of Amantadine uptake (in the presence of bicarbonate) (Amantadine: 10 uM) in OCT2-expressing HEK293 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.49, ALogP 4.35, HBA 2, HBD 0, PSA 19.48, QED 0.64
Compound (SMILES): CCC[N+](CCC)(CCC)CCC
InChIKey: OSBSFAARYOCBHB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08966
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake in Xenopus laevis oocytes
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 186.36, ALogP 3.44, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.57, ALogP 4.21, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: XVNMHFWMJGUHNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly glu-Tyr as substrate after 30 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: JEGXZNWQZSCMSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly glu-Tyr as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: USCHMMYHVNRFLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly glu-Tyr as substrate after 30 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: ZCJWZBQSYOQFSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly glu-Tyr as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1.Cl
InChIKey: SGRXIOQCKTXPRA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly glu-Tyr as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.02, HBA 8, HBD 2, PSA 103.77, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: KEIKAKXWVRQTMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly glu-Tyr as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.89, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: NUPRDNLZQRGCRK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly glu-Tyr as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccccc1F
InChIKey: MNEUEWDEJDGILN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.33, ALogP 3.3, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1c(F)cc(F)cc1F
InChIKey: MSRMXMWRFIIIMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.31, ALogP 3.58, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccc(F)cc1C(F)(F)F
InChIKey: WZTXCIJAMBUMOO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.33, ALogP 4.32, HBA 5, HBD 1, PSA 59.93, QED 0.67
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TUBOBKVJOSIWIU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza virus A/X-31 N-terminal RdRp PA subunit (1 to 217) expressed in Escherichia coli using single-stranded circular DNA plasmid M13mp18 as substrate after 2 hrs by agarose gel electrophoresis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 328.32, ALogP 1.96, HBA 5, HBD 6, PSA 125.81, QED 0.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FFHBJDQSGDNCIV-MFVUMRCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1025.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1
InChIKey: CDSCWARZCDEAKD-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: LPYRYZSEMBYMFP-HFTWOUSFSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)cc1
InChIKey: WUMAAYUBQASNEQ-OOAXWGSJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: CGYRWWMWNACLSU-AEISUSGSSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.34, ALogP -1.3, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: ISNMLOJARGEFLK-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 348.36, ALogP -0.91, HBA 9, HBD 4, PSA 148.41, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: WUCYRTXFXRZKSV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.55, ALogP 4.49, HBA 8, HBD 2, PSA 114.81, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: FYALZEQZMVNQCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 by fluorescence polarization assay in presence of 100 mM 2-mercaptoethanol
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 381.31, ALogP 6.98, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: GHDIYQHGVKVLJX-RTBURBONSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.48, ALogP 2.45, HBA 4, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1
InChIKey: ZZFJAPGUVYMXSJ-IAGOWNOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 437.57, ALogP 2.92, HBA 6, HBD 1, PSA 89.33, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)sc2c1
InChIKey: MSHULPIKNRKAQH-QZTJIDSGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 515.66, ALogP 2.33, HBA 8, HBD 1, PSA 123.47, QED 0.65
Compound (SMILES): CC(C)(C#N)c1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1
InChIKey: GVFZKOCFOOBUQV-IAGOWNOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 454.6, ALogP 2.57, HBA 7, HBD 1, PSA 113.12, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1
InChIKey: WIKIUJMLESFHCO-HZPDHXFCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): CCc1c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12
InChIKey: SLFLTKOMDDREOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 371.82, ALogP 4.26, HBA 3, HBD 2, PSA 88.03, QED 0.5
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: WVXDJOGNHLCWST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.9, ALogP 4.42, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XNNGJUPVGNOYRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.27, ALogP 5.01, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: GEATXDJAPAHPTP-FIDNZITISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by TR-FRET analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.27, ALogP 1.8, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIKey: BNPONKLNSVKAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.39, ALogP 2.62, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: QYQCPRXWGNJKFL-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.5, ALogP 2.14, HBA 6, HBD 2, PSA 122.46, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
InChIKey: CKUSCWLPGIBNJZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 396.48, ALogP 2.79, HBA 6, HBD 2, PSA 106.14, QED 0.71
Compound (SMILES): CC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C)cc1
InChIKey: IUPXLLWDLOWEBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 402.52, ALogP 3.75, HBA 5, HBD 3, PSA 100.19, QED 0.64
Compound (SMILES): CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIKey: WBQNJPBYOGNEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in rat fibroblast cells assessed as reduction in AKT phosphorylation at Ser473 residue incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 453.53, ALogP 2.03, HBA 9, HBD 2, PSA 131.76, QED 0.56
Compound (SMILES): CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChIKey: CZNLTCTYLMYLHL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as enzyme-mediated metabolite formation using dextromethorphan as substrate incubated for 5 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.39, ALogP 4.26, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: BWCCBKUPFRNBAM-LBPRGKRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.36, ALogP 4.82, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIKey: ZPFVQKPWGDRLHL-WITOOOCMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: cell accumulation of calcein in L-MDR1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 527.62, ALogP 5.21, HBA 5, HBD 1, PSA 48.83, QED 0.37
Compound (SMILES): CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.[Cl-]
InChIKey: QOYNJNDPPQNAPL-UHFFFAOYSA-M
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.49, ALogP 4.35, HBA 2, HBD 0, PSA 19.48, QED 0.64
Compound (SMILES): CCC[N+](CCC)(CCC)CCC
InChIKey: OSBSFAARYOCBHB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake in Xenopus laevis oocytes
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 186.36, ALogP 3.44, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.57, ALogP 4.21, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccccc1F
InChIKey: MNEUEWDEJDGILN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time-dependent inhibition of CYP2D6
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.33, ALogP 3.3, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1c(F)cc(F)cc1F
InChIKey: MSRMXMWRFIIIMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time-dependent inhibition of CYP2D6
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.31, ALogP 3.58, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccc(F)cc1C(F)(F)F
InChIKey: WZTXCIJAMBUMOO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time-dependent inhibition of CYP2D6
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.33, ALogP 4.32, HBA 5, HBD 1, PSA 59.93, QED 0.67
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FFHBJDQSGDNCIV-MFVUMRCOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1025.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1
InChIKey: CDSCWARZCDEAKD-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: LPYRYZSEMBYMFP-HFTWOUSFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)cc1
InChIKey: WUMAAYUBQASNEQ-OOAXWGSJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: CGYRWWMWNACLSU-AEISUSGSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 334.34, ALogP -1.3, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: ISNMLOJARGEFLK-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 348.36, ALogP -0.91, HBA 9, HBD 4, PSA 148.41, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: WUCYRTXFXRZKSV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.55, ALogP 4.49, HBA 8, HBD 2, PSA 114.81, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: FYALZEQZMVNQCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.31, ALogP 6.98, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: GHDIYQHGVKVLJX-RTBURBONSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 2.45, HBA 4, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1
InChIKey: ZZFJAPGUVYMXSJ-IAGOWNOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 437.57, ALogP 2.92, HBA 6, HBD 1, PSA 89.33, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)sc2c1
InChIKey: MSHULPIKNRKAQH-QZTJIDSGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 515.66, ALogP 2.33, HBA 8, HBD 1, PSA 123.47, QED 0.65
Compound (SMILES): CC(C)(C#N)c1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1
InChIKey: GVFZKOCFOOBUQV-IAGOWNOFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 454.6, ALogP 2.57, HBA 7, HBD 1, PSA 113.12, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1
InChIKey: WIKIUJMLESFHCO-HZPDHXFCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: GEATXDJAPAHPTP-FIDNZITISA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha by TR-FRET analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.27, ALogP 1.8, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIKey: BNPONKLNSVKAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 328.39, ALogP 2.62, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: QYQCPRXWGNJKFL-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 426.5, ALogP 2.14, HBA 6, HBD 2, PSA 122.46, QED 0.78