lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(C)(C)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: MDISRFPYOOBZRK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 334.42, ALogP 3.62, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1
InChIKey: WQDXYYJHDFSNIX-KZULUSFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.88, ALogP 3.65, HBA 5, HBD 2, PSA 80.37, QED 0.86
Compound (SMILES): Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O
InChIKey: IDMZBDJWQBWWLK-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.95, ALogP 3.02, HBA 7, HBD 2, PSA 121.7, QED 0.57
Compound (SMILES): CCOc1noc2c1CCNCC2
InChIKey: CBAZYOHUXOJCOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 182.22, ALogP 0.76, HBA 4, HBD 1, PSA 47.29, QED 0.73
Compound (SMILES): c1ccc(COc2noc3c2CCNCC3)cc1
InChIKey: AOJGVZWGPGBNHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 244.29, ALogP 1.94, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIKey: CEPHEXXZGQBXGT-XZTIXWOLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): CCNC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: IXDTWYVAYLILOL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 486.62, ALogP 2.64, HBA 8, HBD 3, PSA 130.31, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: NSPKBHVNVJWICU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.53, ALogP 2.56, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)NC(CCO)c1cccc(F)c1
InChIKey: BNSKTIACOBJLNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.39, ALogP 3.46, HBA 3, HBD 4, PSA 90.04, QED 0.55
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1
InChIKey: LJQLCPYRTIQYAH-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.56, ALogP 4.22, HBA 5, HBD 2, PSA 82.72, QED 0.54
Compound (SMILES): COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: NGOKTEXAUPRBFP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.42, ALogP 3.11, HBA 4, HBD 3, PSA 90.48, QED 0.6
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: KACIGJBSABVNRF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.49, ALogP 3.68, HBA 4, HBD 2, PSA 73.49, QED 0.61
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: MTJPSOHLRSAFBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)-mediated tolbutamide hydroxylation to hydroxy tolbutamide
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.4, ALogP 3.75, HBA 3, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): NC(=O)C1=C(N)C(=O)C=C(Nc2ccccc2O)C1=O
InChIKey: PAYLFJFRBIHGBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of Flt4 (unknown origin) after 20 mins by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 273.25, ALogP -0.46, HBA 6, HBD 4, PSA 135.51, QED 0.33
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Agonist activity at alpha4beta2 nAChR in rat brain striatal slices assessed as release of [3H]dopamine release
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): [Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: RIXYXNHMXROSFJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.54, ALogP 5.88, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: SOAQDTZHQMIXOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.41, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NVHPXYIRNJFKTE-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 603.68, ALogP -2.83, HBA 8, HBD 10, PSA 270.72, QED 0.07
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.O=C(O)C(F)(F)F
InChIKey: UMUOESJKHNRZKV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OVWLEYOBFMGNDC-KTTVMVHHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1076.18
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: RQAGIIPBHMAHTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 3.49, HBA 4, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: VDTBQFHECRRIFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 402.48, ALogP 0.27, HBA 6, HBD 1, PSA 131.68, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CN2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: YEMSGMXUEYBUME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.45, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c(Cl)c1
InChIKey: PTQAGVNOBNCQFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 408.87, ALogP 0.89, HBA 6, HBD 1, PSA 131.68, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: PTMPPGLFZQZAPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c1
InChIKey: CUADQAQEEQKSCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccccc1N1S(=O)(=O)c2ccccc2S1(=O)=O
InChIKey: OANGNCCVTPMLCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-DUOVIKOCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-TWFHAPMSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-RYLXDESZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O
InChIKey: ZPLWVCHCWZALGS-SUNYJGFJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.53, ALogP -3.2, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: PPLYMEJBBVJECW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: RSRQFBNVFQZQRN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1
InChIKey: VEFSZHQQQXLTPA-JTQLQIEISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 using H-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 277.09
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: QWMROLCIGVLHNY-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.17
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccncc1
InChIKey: NFLFYUMFQNNIPE-JTQLQIEISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 using H-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 277.09
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 using H-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 291.12
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12
InChIKey: INDQWOOKLCAIBK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Kinase Activities (LRRK2 TR-FRET Peptide Assay): Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using various LRRK2 (including LRRK2 G2019S mutant) assays. For example, assays were performed in a total volume of 20 μL using the same kinase reaction buffer (50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT and 0.01% Tween-20) for wild-type or G2019S mutant LRRK2. Serially diluted compounds (1% DMSO as co-solvent) were pre-incubated with recombinant GST-LRRK2 (wild-type, or G2019S mutant, Invitrogen) for 15 minutes at room temperature in 384-well Corning black plates. Mixtures of ATP and biotin-LRRKtide substrate (biotin-RLGRDKYKTLRQIRQ) (SEQ ID NO: 1) were added to the wells at a final concentration of 100 μM ATP and 100 nM substrate, with final kinase concentration of 10 nM. The kinase reactions were carried out at room temperature for 60 minutes, then the reaction was stopped with the addition of 10 μL/well of stop/detection buffer (25 mM HEPES pH 7.5, 66 mM EDTA, 0.8 M KF and 0.1% BSA) that contains streptavidin-XL665 (12.5 nM) and europium-conjugated phospho-specific antibody (2nM). The plates were read 1 hour later and the time-resolved fluorescence (665 nm to 615 nm ratio) measured using an Envision reader. The inhibition of each well was calculated using the control and background readings for that plate. IC50 values were determined from dose-response curves using eight concentrations from the serial dilution of the test compounds.Many compounds of the Examples are demonstrated to be inhibitors of LRRK2, with most of the compounds tested typically measuring an IC50 below 1 μM for both LRRK2 and G2019S mutant LRRK2 kinase activity.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 307.36, ALogP 2.61, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12)C1CC1
InChIKey: UUJZEVZCQJFBFS-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 <= 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 333.4, ALogP 3, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2ccc(-c3cn[nH]c3)cc12
InChIKey: VWAQJEAWMUVOCA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Kinase Activities (LRRK2 TR-FRET Peptide Assay): Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using various LRRK2 (including LRRK2 G2019S mutant) assays. For example, assays were performed in a total volume of 20 μL using the same kinase reaction buffer (50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT and 0.01% Tween-20) for wild-type or G2019S mutant LRRK2. Serially diluted compounds (1% DMSO as co-solvent) were pre-incubated with recombinant GST-LRRK2 (wild-type, or G2019S mutant, Invitrogen) for 15 minutes at room temperature in 384-well Corning black plates. Mixtures of ATP and biotin-LRRKtide substrate (biotin-RLGRDKYKTLRQIRQ) (SEQ ID NO: 1) were added to the wells at a final concentration of 100 μM ATP and 100 nM substrate, with final kinase concentration of 10 nM. The kinase reactions were carried out at room temperature for 60 minutes, then the reaction was stopped with the addition of 10 μL/well of stop/detection buffer (25 mM HEPES pH 7.5, 66 mM EDTA, 0.8 M KF and 0.1% BSA) that contains streptavidin-XL665 (12.5 nM) and europium-conjugated phospho-specific antibody (2nM). The plates were read 1 hour later and the time-resolved fluorescence (665 nm to 615 nm ratio) measured using an Envision reader. The inhibition of each well was calculated using the control and background readings for that plate. IC50 values were determined from dose-response curves using eight concentrations from the serial dilution of the test compounds.Many compounds of the Examples are demonstrated to be inhibitors of LRRK2, with most of the compounds tested typically measuring an IC50 below 1 μM for both LRRK2 and G2019S mutant LRRK2 kinase activity.
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 296.33, ALogP 1.94, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(N3CCOCC3)ccc12
InChIKey: YMNHISNDWVXKND-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.38, ALogP 1.39, HBA 6, HBD 2, PSA 93.37, QED 0.89
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: HXZURUMJDIMZJI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 384.46, ALogP 2.62, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): CC[C@@H](C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: YZXCJRMUYASHMW-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Kinase Activities (LRRK2 TR-FRET Peptide Assay): Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using various LRRK2 (including LRRK2 G2019S mutant) assays. For example, assays were performed in a total volume of 20 μL using the same kinase reaction buffer (50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT and 0.01% Tween-20) for wild-type or G2019S mutant LRRK2. Serially diluted compounds (1% DMSO as co-solvent) were pre-incubated with recombinant GST-LRRK2 (wild-type, or G2019S mutant, Invitrogen) for 15 minutes at room temperature in 384-well Corning black plates. Mixtures of ATP and biotin-LRRKtide substrate (biotin-RLGRDKYKTLRQIRQ) (SEQ ID NO: 1) were added to the wells at a final concentration of 100 μM ATP and 100 nM substrate, with final kinase concentration of 10 nM. The kinase reactions were carried out at room temperature for 60 minutes, then the reaction was stopped with the addition of 10 μL/well of stop/detection buffer (25 mM HEPES pH 7.5, 66 mM EDTA, 0.8 M KF and 0.1% BSA) that contains streptavidin-XL665 (12.5 nM) and europium-conjugated phospho-specific antibody (2nM). The plates were read 1 hour later and the time-resolved fluorescence (665 nm to 615 nm ratio) measured using an Envision reader. The inhibition of each well was calculated using the control and background readings for that plate. IC50 values were determined from dose-response curves using eight concentrations from the serial dilution of the test compounds.Many compounds of the Examples are demonstrated to be inhibitors of LRRK2, with most of the compounds tested typically measuring an IC50 below 1 μM for both LRRK2 and G2019S mutant LRRK2 kinase activity.
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 398.49, ALogP 3.01, HBA 6, HBD 2, PSA 115.04, QED 0.66
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIKey: HAZVCDSGCISCHC-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.5, ALogP 3.01, HBA 6, HBD 2, PSA 115.04, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCC4)c(C(N)=O)nnc3c2)cc1
InChIKey: DVEKPOFBEAWBKW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.47, ALogP 2.76, HBA 6, HBD 2, PSA 115.04, QED 0.69
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1412.37
Compound (SMILES): O=C1NCCc2ccc(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
InChIKey: AJMQODPAUXMBSS-DCRHPOARSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1019.13
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl
InChIKey: FGBIHGKWPVSHSO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using FAM-cGMP and FAM-cAMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.87, ALogP 4.75, HBA 5, HBD 2, PSA 78.17, QED 0.63
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(N(C)C)cc(C#N)cc23)cc1Cl
InChIKey: YMTICTKFJDXTTA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using FAM-cGMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 3.94, HBA 6, HBD 2, PSA 81.41, QED 0.66
Compound (SMILES): COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC
InChIKey: HTYCVVAAKRVDGM-LKCJCFKCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 568.62, ALogP 6.11, HBA 7, HBD 1, PSA 100.52, QED 0.14
Compound (SMILES): COc1ccc(C[C@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC
InChIKey: HTYCVVAAKRVDGM-IPXXLZSSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 568.62, ALogP 6.11, HBA 7, HBD 1, PSA 100.52, QED 0.14
Compound (SMILES): O=c1c2ccccc2oc2c(Cl)ccc(Cn3ccnc3)c12
InChIKey: HJWKBORBWDDYTP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 310.74, ALogP 3.84, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2c(I)ccc(Cn3ccnc3)c12
InChIKey: CQLIPWIEUHGXSZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.19, ALogP 3.8, HBA 4, HBD 0, PSA 48.03, QED 0.38
Compound (SMILES): O=c1c2ccccc2oc2c(-c3ccccc3)ccc(Cn3ccnc3)c12
InChIKey: FVGABYVKVCLPEN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 156.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 352.39, ALogP 4.86, HBA 4, HBD 0, PSA 48.03, QED 0.44
Compound (SMILES): COc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: KZCZRCOPRXZPOC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.32, ALogP 3.2, HBA 5, HBD 0, PSA 57.26, QED 0.55
Compound (SMILES): CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: UWMHIDPZOBFNGJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 320.35, ALogP 3.59, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: BQQDPXLFMKRBHT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 334.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): CC(C)CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: ZWHZNYABNPIRLV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 362.43, ALogP 4.62, HBA 5, HBD 0, PSA 57.26, QED 0.47
Compound (SMILES): CCC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: LBQPGQYUZRSKKW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 348.4, ALogP 4.37, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1c2ccccc2oc2c(OCC3CC3)ccc(Cn3ccnc3)c12
InChIKey: NKWUYAGAAIUZCU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 346.39, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1c2ccccc2oc2c(OC3CCCC3)ccc(Cn3ccnc3)c12
InChIKey: KUGSZDPIYOMNBS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 268.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 360.41, ALogP 4.51, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1c2ccccc2oc2c(O)ccc(Cn3ccnc3)c12
InChIKey: PHSPPOUTJWWXDM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 415.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 292.29, ALogP 2.9, HBA 5, HBD 1, PSA 68.26, QED 0.58
Compound (SMILES): Nc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: MACHXOVCFVAJRE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 785.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 291.31, ALogP 2.77, HBA 5, HBD 1, PSA 74.05, QED 0.46
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc(C(=O)NO)cc2)CC1
InChIKey: LTGGLOIVZJRPDI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 306.37, ALogP -0.22, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCc2ccncc2)cc1
InChIKey: XJUUYALJVALNFT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 285.3, ALogP 1.17, HBA 4, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: UKIHJVNAWJGYAJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.31, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: TUFKQRHNFPOOSZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 270.29, ALogP 1.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: HCPFWRDPFXZWGW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(C(=O)NO)cc1
InChIKey: PVWFSNDIULQQLV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 194.19, ALogP 0.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): O=C(NO)C1=CCCCC1
InChIKey: NMUKJRPCVOESRU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 141.17, ALogP 0.99, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): O=C(NO)C1CCCCC1
InChIKey: RFWDAWXPYZTVSN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 143.19, ALogP 1.07, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C(NO)C1=CCCC1
InChIKey: RYYGSXXWQSXKRP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 127.14, ALogP 0.6, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: UKEASMXMANFUQZ-DXALFEDPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells 90 mins by liquid scintillation counting analysis
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.41, ALogP -0.53, HBA 12, HBD 5, PSA 173.16, QED 0.26
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-XRDMQWOTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CFRIPBAEDXQEHL-KFFALWPESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.83, ALogP 0.12, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1
InChIKey: LMDXCMJWFMSUAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in CHO cells using benzylamine as substrate after 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 2.19, HBA 4, HBD 4, PSA 103.89, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human recombinant PDE4B2 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CCOC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: VRBZWFAUTHKRBB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 385.44, ALogP 3.53, HBA 7, HBD 0, PSA 68.98, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: UREREYDEOPHVOB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.41, ALogP 3.14, HBA 7, HBD 0, PSA 68.98, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: GCNBLUDADAFSDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.39, ALogP 3.06, HBA 6, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1ccncc1
InChIKey: OTKBOMOGNAEETG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1
InChIKey: GACQNUHFDBEIQH-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 446.51, ALogP 2.2, HBA 8, HBD 1, PSA 106.14, QED 0.52
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1
InChIKey: RGJOJUGRHPQXGF-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.56, ALogP 2.27, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(F)c3)cc1CC2
InChIKey: INKYZVZPRLGVGC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using phenacetin substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.3, ALogP 3.01, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): COC(C)(C)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: MDISRFPYOOBZRK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in COS7 cells assessed as DHEA level after 3 hrs by EIA assay in presence of 360 nM 17-hydroxypregnenolone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.62, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O
InChIKey: IDMZBDJWQBWWLK-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.95, ALogP 3.02, HBA 7, HBD 2, PSA 121.7, QED 0.57
Compound (SMILES): CCOc1noc2c1CCNCC2
InChIKey: CBAZYOHUXOJCOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 0.76, HBA 4, HBD 1, PSA 47.29, QED 0.73
Compound (SMILES): c1ccc(COc2noc3c2CCNCC3)cc1
InChIKey: AOJGVZWGPGBNHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.29, ALogP 1.94, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIKey: CEPHEXXZGQBXGT-XZTIXWOLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: NSPKBHVNVJWICU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.53, ALogP 2.56, HBA 6, HBD 2, PSA 101.21, QED 0.82