lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)ncn1
InChIKey: HHSFFHPGHVJQOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.34, ALogP 2.85, HBA 7, HBD 3, PSA 101.88, QED 0.54
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: MOYOOFRKRSCAKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.39, ALogP 2.9, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): CCc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: RWVLCUCUWPHFTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.38, ALogP 2.8, HBA 8, HBD 3, PSA 114.77, QED 0.52
Compound (SMILES): CCCc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: WVYUSTWIPRJJIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 361.41, ALogP 3.19, HBA 8, HBD 3, PSA 114.77, QED 0.5
Compound (SMILES): Cc1nc(N)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: BXHVWNJQHQUIPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 332.37, ALogP 3.16, HBA 7, HBD 3, PSA 101.88, QED 0.53
Compound (SMILES): Cc1nccc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: BGMKCGCGSXNEDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): COc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: KBAFRYQOOQHQKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.39, ALogP 2.6, HBA 10, HBD 3, PSA 133.8, QED 0.43
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: DQEGKWHMQYJUKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 333.36, ALogP 2.55, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccccc3)nc3ccccc32)n1
InChIKey: LMQMCAIBWQKCOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 2.84, HBA 7, HBD 2, PSA 94.54, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc(O)cc(O)c3)nc3ccccc32)n1
InChIKey: ONHIMGKUIUZJBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.35, ALogP 2.26, HBA 9, HBD 4, PSA 135, QED 0.44
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: KPTMPYLAZMDWPG-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 551.06, ALogP -1.26, HBA 11, HBD 7, PSA 255.14, QED 0.15
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)cc21
InChIKey: ANTNYXKRKCAFFM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)cc(OC)c21
InChIKey: YZYLAPSMVPVKOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccc(OC)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: CJZOGPPJNQBBJJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2cccc(OC)c2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KWIVMBACKDKFDU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cn1
InChIKey: MGJMAZRUTZKUAL-RZUBCFFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.46, ALogP 3.68, HBA 3, HBD 1, PSA 53.43, QED 0.9
Compound (SMILES): CN1CCOC[C@H]1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: PXJALOAVEBCCNR-XODKDNOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.48, ALogP 2, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): O=C(c1cccc2[nH]ncc12)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: WHNNOHLGTSGBMC-SZUFIYSYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 375.47, ALogP 3.86, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-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 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-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 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
InChIKey: VIQSBJOMLQLAKC-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His6-tagged TEV cleavage site-fused human PTP1B (2 to 297 residues) expressed in Escherichia coli BL21(DE3)RILcodon+ or BL21(DE3)RPcodon+ using 4-nitrophenylphosphate as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 465.45, ALogP 3.06, HBA 8, HBD 2, PSA 154.57, QED 0.32
Compound (SMILES): Cc1ccc(C)n1-c1ccc(O)cc1C(=O)O
InChIKey: BTNJQFIFTBDRAH-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase.   (Class of assay: confirmatory) 
Measurement: IC50  18050 nM (pChEMBL 4.74399995803833)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): O=C(Cn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc(N2CCOCC2)cc1
InChIKey: XDUPIYKMBPUQSZ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis full-length N-terminal His6-tagged PTPB expressed in Escherichia coli BL21 DE3 using pNPP as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 539.55, ALogP 4.24, HBA 9, HBD 3, PSA 142.95, QED 0.28
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
InChIKey: SEKOTFCHZNXZMM-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) using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.47, ALogP 3.37, HBA 7, HBD 1, PSA 102.66, QED 0.48
Compound (SMILES): Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)no1
InChIKey: OLKGECFEMGIHJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PIK3CA by high-throughput binding assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 432.47, ALogP 3.56, HBA 8, HBD 1, PSA 115.28, QED 0.45
Compound (SMILES): CCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: VNRFZHXTMQEXQW-XHDPSFHLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.8, ALogP 3, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: XNZHLLAIQAZMMY-BLLLJJGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 297.83, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of hVPS34
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(Cl)c2C1
InChIKey: DJUWRNXEJLCKJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 465.04, ALogP 5.44, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(C=O)c2C1
InChIKey: LOJUPRHIDKSORB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 458.61, ALogP 4.6, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1Cc2cccn3ncc(c23)C1
InChIKey: LQCUFDIAPSFACZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 466.63, ALogP 5.39, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2long receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP accumulation by bioluminescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SHVQHDKBUNJSTP-PEAOEFARSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1027.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccccc2N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IIIHGTMRSVLZBO-NKUVHBIJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1146.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)[O-])c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
InChIKey: YMHAKXNSUTUDIO-NXAWWMPUSA-L
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1543.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JMZJCWNFJOHULV-ZTYVOHGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1098.32
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FBFXUJQRBJTYOV-NKUVHBIJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1154.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NBLUMDFJQQALBR-DRODSASKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1210.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RCKPKSSQWGXFSM-GOCTXPOLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 1043.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)[O-])c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)O)c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
InChIKey: FTNFSSVLTIZDOZ-YOMPUVKYSA-L
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1559.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: PTZRRMMUCKNVAP-CNPIYYERSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins
Measurement: Ki = 3742 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1226.53
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2Br)cc1
InChIKey: ZVRXOXFSMYJETP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCCCC3)nn2-c2ccccc2Br)cc1
InChIKey: VCKIDQVWSDVZCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 493.41, ALogP 5.58, HBA 5, HBD 1, PSA 79.94, QED 0.5
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIKey: GDVQGEPAYBCRBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.36, ALogP 5.09, HBA 4, HBD 1, PSA 63.57, QED 0.32
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: WNVXQKKSIHKYCX-VIFPVBQESA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.38, ALogP 1.41, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): CC[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: NOAWVMJDSNKUAH-LLVKDONJSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 1.8, HBA 7, HBD 3, PSA 118.97, QED 0.67
Compound (SMILES): CC(C)[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GMHWZMRUVIRLHT-HNNXBMFYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 2.05, HBA 7, HBD 3, PSA 118.97, QED 0.66
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: XWODEDHTMYVLNJ-SNVBAGLBSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.4, ALogP 2.56, HBA 6, HBD 3, PSA 109.74, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCO[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: NCSQDKMOKNQGSG-GOSISDBHSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 2.03, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-HNNXBMFYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-OAHLLOKOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCCC3)C2)n1
InChIKey: PKLONJIIVGGTJL-HNNXBMFYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.55, ALogP 2.85, HBA 7, HBD 4, PSA 138.84, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1
InChIKey: JBDVDZJOAKYYCL-AWEZNQCLSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 2.46, HBA 7, HBD 4, PSA 138.84, QED 0.51
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GOEBONIOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GDBMZVCRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIKey: FBHNLBFMQWTPTN-WBVHZDCISA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 3.89, HBA 7, HBD 4, PSA 124.85, QED 0.36
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JOAWBRMGMMCJGS-ZBFHGGJFSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.58, ALogP 3.24, HBA 7, HBD 4, PSA 138.84, QED 0.48
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JTGMDPHLGBACAV-YJYMSZOUSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 2.42, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: QLCDVXBLLOIZEO-UTKZUKDTSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.27, HBA 8, HBD 4, PSA 134.08, QED 0.34
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1
InChIKey: ANERBUIPYRATIP-VLIAUNLRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 2.69, HBA 8, HBD 4, PSA 134.08, QED 0.45
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: XXCHHDLPUJYVJU-UTKZUKDTSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 3.08, HBA 8, HBD 4, PSA 134.08, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(NC(=O)c3ccccc3)C2)n1
InChIKey: YUJACPUEEGUFHA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.58, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-ZDUSSCGKSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-CYBMUJFWSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GAMJJHMLLXIWRZ-OCCSQVGLSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 3.07, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
InChIKey: FGVBXWYMYMNXGE-GDBMZVCRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 3.73, HBA 8, HBD 3, PSA 125.29, QED 0.53
Compound (SMILES): C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: PCTRICLZSMFSET-GDBMZVCRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 3.29, HBA 7, HBD 3, PSA 130.05, QED 0.56
Compound (SMILES): Cc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JZOJBOMGNJTZMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.27, ALogP 1.49, HBA 5, HBD 3, PSA 106.5, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: VBJULRMRDQBSIN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.32, ALogP 2.31, HBA 5, HBD 3, PSA 106.5, QED 0.66
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: NQVSRBQAHLEDFP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 302.34, ALogP 2.85, HBA 5, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: QEYGVZZLTIWTEZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 256.27, ALogP 1.19, HBA 6, HBD 3, PSA 115.73, QED 0.63
Compound (SMILES): CNc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: FUWKNYZEQAGYBA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.28, ALogP 1.23, HBA 6, HBD 4, PSA 118.53, QED 0.55
Compound (SMILES): CC(C)Nc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: HABRRQSUPGOZTD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.34, ALogP 2, HBA 6, HBD 4, PSA 118.53, QED 0.58
Compound (SMILES): Nc1nc(NC2CCCC2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: LDKHTALMQVJDPD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.38, ALogP 2.54, HBA 6, HBD 4, PSA 118.53, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: GJYHDNFJPKFHRH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 347.42, ALogP 3.99, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: QWIXHSWNLCNTEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.38, ALogP 2.76, HBA 4, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: ABBVAIMDGQMDHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.44, ALogP 3.68, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)ccn1
InChIKey: PQJDGKYKJGBRBM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)ncn1
InChIKey: FHTBSCKDUYIEAH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CNc1cccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: PIOIZXPRZMZSES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.5, ALogP 4.33, HBA 4, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CNc1cccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: ZWMOAJRYSFSITR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: FLYUZXCAEXNRKM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: IVBBODPPELNFAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: VUZHFVNCCBPHDB-DEOSSOPVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.59, ALogP 3.8, HBA 6, HBD 3, PSA 93.36, QED 0.48
Compound (SMILES): CNc1cc(F)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: NZDYHNKIVWAKJP-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 489.6, ALogP 4.54, HBA 5, HBD 3, PSA 80.47, QED 0.45
Compound (SMILES): CNc1cc(C#N)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: WQFCZTFEEFAYIY-SANMLTNESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 496.62, ALogP 4.27, HBA 6, HBD 3, PSA 104.26, QED 0.45
Compound (SMILES): O=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1
InChIKey: JARCFMKMOFFIGZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 263.28, ALogP -0.23, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): Nc1nc(Nc2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: JIJYWPGTRDMEFZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.36, ALogP 2.93, HBA 6, HBD 4, PSA 118.53, QED 0.46
Compound (SMILES): CN(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: IYWBGQMZDRCNAW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.31, ALogP 1.25, HBA 6, HBD 3, PSA 109.74, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC2)n1
InChIKey: YVNIOYKTDJGJGM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 1.78, HBA 6, HBD 3, PSA 109.74, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCCC2)n1
InChIKey: YVFNRXBPVWUZRV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.38, ALogP 2.17, HBA 6, HBD 3, PSA 109.74, QED 0.67
Compound (SMILES): CCOc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIKey: MTEMDBANNKNPMC-VBKFSLOCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.39, ALogP 4.15, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cccc(Cl)c3)S2)cc1
InChIKey: HDAMYDZDGGOCEE-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.81, ALogP 4.71, HBA 2, HBD 0, PSA 29.43, QED 0.75
Compound (SMILES): COc1cc(Cl)cc(/C=C2\SC(c3ccccc3)=NC2=O)c1O
InChIKey: GLHVXTUPIGWXRE-ZSOIEALJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.81, ALogP 4.12, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\SC(c3ccccc3)=NC2=O)c1O
InChIKey: CVOOZMVRMIQHQN-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 311.36, ALogP 3.46, HBA 4, HBD 1, PSA 58.89, QED 0.88
Compound (SMILES): COc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc([N+](=O)[O-])c1O
InChIKey: XBTFLDWDXOUUKS-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.36, ALogP 3.37, HBA 6, HBD 1, PSA 102.03, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: MPJWONVAQZMDCG-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1
InChIKey: CYVSPICIGBHXOG-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c(OC)c1OC
InChIKey: AIEJJDMHTCBYGT-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.44, ALogP 4.08, HBA 5, HBD 0, PSA 57.12, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c(OC)c1
InChIKey: LXQFANHJSZJDED-YVLHZVERSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1O
InChIKey: BCDMYTWXELVGAH-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.39, ALogP 3.77, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(Cl)c1O
InChIKey: IRODXHPFBGBFBR-DHDCSXOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.83, ALogP 4.42, HBA 4, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): CCOc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(Cl)c1O
InChIKey: SUBMRWBVOYVTQQ-YBEGLDIGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.86, ALogP 4.81, HBA 4, HBD 1, PSA 58.89, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccccc3)S2)cc1
InChIKey: GTPGSIOJZRDYST-PTNGSMBKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 279.36, ALogP 4.06, HBA 2, HBD 0, PSA 29.43, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/C=C/c3ccccc3)S2)cc1
InChIKey: BAKHDDVKDAHLFX-WIXUPIFPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.4, ALogP 4.61, HBA 2, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIKey: NGAUPBHNVKFBMN-LGMDPLHJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.45, ALogP 5.05, HBA 2, HBD 0, PSA 29.43, QED 0.72