lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O)C(=O)NCCC(CCCCCCC)OC(=O)CCCCCCCCCCC
InChIKey: UYOUGWMDMUZPPU-NSJZNMSFSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HE293 cells co-transfected with pELAM by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1039.34
Compound (SMILES): Nc1ccccc1Oc1ccc2c(N)nsc2c1
InChIKey: HQCTTYOADNAJJR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HE293 cells by ELAM1-luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 257.32, ALogP 3.25, HBA 5, HBD 2, PSA 74.16, QED 0.69
Compound (SMILES): CCCCCCO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OLPAUBHHWFZFDN-UYWPOZDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.59, ALogP 3.92, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): CCCCCCCCCCC[C@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIKey: RSOUWOFYULUWNE-ACRUOGEOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.58, ALogP 6.17, HBA 3, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-NFGXINMFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate after 20 mins
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: QPHIZYHQRDPNLA-DZUOILHNSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 567.85, ALogP 8.66, HBA 6, HBD 1, PSA 90.93, QED 0.08
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: OITCZADOYPEICM-YRCZKMHPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 601.87, ALogP 9.06, HBA 6, HBD 1, PSA 90.93, QED 0.07
Compound (SMILES): COc1cc(-c2c(C)cccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: XZXVRKHUCSXVBM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COc1cc(-c2c(C(C)C)cccc2C(C)C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: VOTVRUAOKKCDKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.61, ALogP 6.03, HBA 5, HBD 2, PSA 87.05, QED 0.47
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIKey: YYCPXVRHQUEVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1C
InChIKey: GWGFEUVZNZOACY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C
InChIKey: NUZPENCTXJLJCY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(OC)c2C1
InChIKey: JEIPZRACKXFYIK-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 414.5, ALogP 5.1, HBA 3, HBD 1, PSA 37.49, QED 0.56
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CC1CC1)CC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: RBRHSYULRVRCBX-UHUGOGIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.54, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): CC(C)N(C)C(=O)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O
InChIKey: PVYFEEPKCVVLSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.28, ALogP 3.63, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): Cc1nc2ccc(F)cc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: WEWGUJCUGQFYMU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cc1nc2cc(F)ccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: OTYSUGYIRNYCSI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cc1nc2c(F)cccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: UORRYEIKTKCPBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cc1nc2cc(F)c(F)cc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: CVVBOEYFLVYBMA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 425.48, ALogP 4.37, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c(C)nc(C)n3C)n2)cc1
InChIKey: LGCAIPXMWBZXAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.51, ALogP 2.16, HBA 8, HBD 2, PSA 111.03, QED 0.54
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C
InChIKey: AXRLMUXJHUDPKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 414.54, ALogP 2.65, HBA 8, HBD 1, PSA 93.01, QED 0.61
Compound (SMILES): CCn1c(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)cnc1C
InChIKey: PVCKGYNFGXACAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 1, PSA 89.77, QED 0.76
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)Cc4ccccc4)cc3)n2)n1C(C)C
InChIKey: RAUORSGJEKKDRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.56, ALogP 4.95, HBA 7, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)nc1)n2CCC(N)=O
InChIKey: IFYQRVUSDKCLSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.49, ALogP 2.71, HBA 7, HBD 2, PSA 147, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)s1)n2CCC(N)=O
InChIKey: QAFHWLBRECIPAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.53, ALogP 3.37, HBA 7, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O
InChIKey: ILVXQPRFMVXZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.52, ALogP 3.5, HBA 6, HBD 2, PSA 110.32, QED 0.45
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O
InChIKey: XHDJLFMWGGDHMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.44, ALogP 2.43, HBA 7, HBD 2, PSA 136.35, QED 0.46
Compound (SMILES): CC(C)N(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IOULNMFEWWNECJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.6, ALogP 4.36, HBA 6, HBD 2, PSA 134.11, QED 0.47
Compound (SMILES): CC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: CAHMXEROAVSIFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 404.43, ALogP 2.02, HBA 6, HBD 2, PSA 134.11, QED 0.65
Compound (SMILES): CCC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: ZXLRTBDKXFEQPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.46, ALogP 2.41, HBA 6, HBD 2, PSA 134.11, QED 0.61
Compound (SMILES): CC(C)C(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: ZRPKGQLZOKMLRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.48, ALogP 2.65, HBA 6, HBD 2, PSA 134.11, QED 0.59
Compound (SMILES): NC(=O)c1c(Nc2cc(F)cc(F)c2)nc(N[C@H]2CCCC[C@H]2N)n2ccnc12
InChIKey: WTBBLBQFQMOQBJ-KGLIPLIRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.42, ALogP 2.53, HBA 7, HBD 4, PSA 123.36, QED 0.52
Compound (SMILES): Cc1cc(C)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)c1
InChIKey: XAZBDQHARDGYFI-CVEARBPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.5, ALogP 2.87, HBA 7, HBD 4, PSA 123.36, QED 0.53
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
InChIKey: UCDYGVBDFHZXEE-RTWAWAEBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 501.59, ALogP 3.94, HBA 9, HBD 4, PSA 141.82, QED 0.28
Compound (SMILES): COc1cc(Nc2nc(NCC(C)(C)N)n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
InChIKey: VTOIZTHVLKSUOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 475.55, ALogP 3.41, HBA 9, HBD 4, PSA 141.82, QED 0.29
Compound (SMILES): CCOC(=O)C1=CCCCC1S(=O)(=O)NC1=NCCS1
InChIKey: SDKMRTSXQSBIPW-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4-mediated cytokine production in mouse macrophages
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 1.05, HBA 6, HBD 1, PSA 84.83, QED 0.78
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
InChIKey: BPSMYQFMCXXNPC-MFCPCZTFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human serum assessed as reduction in LPS-induced TNFalpha production after 3 hrs by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1313.68
Compound (SMILES): CCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SLGBAFYURUZUNX-HFXSLSFNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.58, ALogP 3.02, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): CCCCCCN[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MUHQRFDXYSDWBJ-PUKUCHAGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.6, ALogP 3.49, HBA 5, HBD 3, PSA 64.96, QED 0.56
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](N)CC(C)C
InChIKey: GIETWVLMMDTRGZ-CQJMVLFOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.74, ALogP 7.09, HBA 5, HBD 1, PSA 78.62, QED 0.14
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: OITCZADOYPEICM-SSNHPIBPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 601.87, ALogP 9.06, HBA 6, HBD 1, PSA 90.93, QED 0.07
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCC(C)C
InChIKey: CXHBRYSNTUYIQW-GSDHBNRESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 452.72, ALogP 8.16, HBA 4, HBD 0, PSA 52.6, QED 0.13
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O
InChIKey: ANPULBVRORHAGO-VABKMULXSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.64, ALogP 5.47, HBA 5, HBD 1, PSA 81.7, QED 0.15
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC(C)=O
InChIKey: VSAGFURGDFIYMO-HJOGWXRNSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.66, ALogP 5.86, HBA 5, HBD 1, PSA 81.7, QED 0.18
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C(C)C)cccc1C(C)C
InChIKey: NQBNSJKYKJECKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 442.61, ALogP 6.03, HBA 5, HBD 2, PSA 87.05, QED 0.47
Compound (SMILES): COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc(-c2ccccc2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cccc(O)c2)C1=O
InChIKey: GWSKKPNVTXFJFH-BOPFTXTBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.56
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(=O)NC)c2C1
InChIKey: VZLIWDYGGZDESG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 441.52, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(=O)NC)c2C1
InChIKey: VZLIWDYGGZDESG-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 441.52, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: FTFDKAXJKYPQQO-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 409.51, ALogP 4.05, HBA 3, HBD 2, PSA 71.35, QED 0.59
Compound (SMILES): CC(C)CNC(=O)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O
InChIKey: FRKIIAMJXUEZSS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 400.28, ALogP 3.53, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NC(C)C)c(=O)c3cccnc32)cc1Br
InChIKey: PUJMTYXKBMSBRR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.28, ALogP 3.59, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC(C)C)cn(-c3cccc(Br)c3)c2n1
InChIKey: NWSCKDCLDMCWIV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.28, ALogP 3.59, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): NC(=O)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O
InChIKey: OTKCGYHRNLGGRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.17, ALogP 2.25, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CC(=O)c1cccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)c1
InChIKey: WNFMCQZGMTVKOT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 425.49, ALogP 4.39, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): Cc1nc2cccc(Cl)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZPIMWSOPZFAUBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 423.94, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: KNNGVEADJXGLTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.94, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: QYRGRVKWHSOLAY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.94, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2c(Cl)cccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: SVGSNZOKYBSPDW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 423.94, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: WBPFBRSQEAARNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.52, ALogP 3.39, HBA 8, HBD 1, PSA 99, QED 0.6
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CC4CCCO4)cc3)n2)n1C(C)C
InChIKey: VELBXKDYGYBFSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.56, ALogP 3.93, HBA 8, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C(C)C
InChIKey: YXXLSGQPJORXAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.59, ALogP 3.7, HBA 8, HBD 1, PSA 93.01, QED 0.54
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN4CCOCC4)cc3)n2)n1C(C)C
InChIKey: XIXCDPUONOFFOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 484.63, ALogP 3.47, HBA 9, HBD 1, PSA 102.24, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1
InChIKey: IFJJHWCRWCRRTG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 481.43, ALogP 6.12, HBA 6, HBD 0, PSA 46.84, QED 0.33
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(CP(=O)(O)O)cc2I)ccc1O
InChIKey: DNPNACPXAAGJJZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 574.09, ALogP 5.19, HBA 3, HBD 3, PSA 86.99, QED 0.34
Compound (SMILES): O=P(O)(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: PYHCZIXNZWZCBY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 657.9, ALogP 4.68, HBA 3, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(OCP(=O)(O)O)cc2Br)ccc1O
InChIKey: KHQSAJNTRGEQEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 496.09, ALogP 5.35, HBA 4, HBD 3, PSA 96.22, QED 0.47
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(OCP(=O)(O)O)cc2I)ccc1O
InChIKey: RDLLRWXCZWZHEC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 590.09, ALogP 5.03, HBA 4, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): Cc1cc(OCP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: NHIDWXMLJGPDMM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 366.35, ALogP 4.44, HBA 4, HBD 3, PSA 96.22, QED 0.65
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCP(=O)(O)O)cc2Cl)ccc1O
InChIKey: VBUJXSSBBJJPKZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 406.2, ALogP 5.16, HBA 4, HBD 4, PSA 99.02, QED 0.49
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(=O)OCC
InChIKey: DWKFOSMUWFZWBD-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.53, ALogP 6.16, HBA 3, HBD 0, PSA 43.37, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCNC(=O)Oc1cccc(-c2cccc(C(N)=O)c2)c1
InChIKey: MQXZVOFKRCACLZ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.7, ALogP 8.19, HBA 3, HBD 2, PSA 81.42, QED 0.16
Compound (SMILES): CCOC(=O)CCCc1ccc(-n2c(CC)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: UCOLADYLQKIIGE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 438.57, ALogP 6.65, HBA 4, HBD 0, PSA 44.12, QED 0.27
Compound (SMILES): CC(CCOC(=O)C1CC1)N(C)C.O=C(O)C(=O)O
InChIKey: UENXJDODFCXESP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 185.27, ALogP 1.28, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CC(CCOC(=O)c1ccccc1)N(C)C.Cl
InChIKey: XKYPBBXBNHNEGY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(N(C)C)cc1
InChIKey: QLWDJBTWDYZGAE-ZROIWOOFSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 3.79, HBA 4, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1
InChIKey: IXFINJSPECFIBO-ZSOIEALJSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.38, ALogP 3.68, HBA 4, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)cc1
InChIKey: HJDSFPOLVAXQEA-PDGQHHTCSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.42, ALogP 5.39, HBA 3, HBD 1, PSA 42.09, QED 0.5
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc(C)o1
InChIKey: GHTQUYIUIUSMIN-WDZFZDKYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.24, ALogP 2.25, HBA 4, HBD 1, PSA 72.3, QED 0.8
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)s1
InChIKey: ZZPIFVRNMOTOFS-GDNBJRDFSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.38, ALogP 4.08, HBA 4, HBD 1, PSA 59.16, QED 0.72
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc[nH]1
InChIKey: SDRHLBFXRQVCNI-POHAHGRESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 242.23, ALogP 1.68, HBA 3, HBD 2, PSA 74.95, QED 0.75
Compound (SMILES): CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(O)c2c1C=CC(C)(C)O2
InChIKey: DOHUWPORVBGXGM-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CC1(CO)C=Cc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc(O)c2O1
InChIKey: PNMOOGSNXGIKSQ-DJZRFWRSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 370.36, ALogP 2.67, HBA 7, HBD 4, PSA 116.45, QED 0.64
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(CO)C=C2
InChIKey: DNWBCRWFRVKNFW-BJQOMGFOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 384.38, ALogP 2.97, HBA 7, HBD 3, PSA 105.45, QED 0.75
Compound (SMILES): CC1(C)C=Cc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c3c(c2O1)OC(C)(C)C=C3
InChIKey: BDKFYPKEQKRWHD-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 420.46, ALogP 5.17, HBA 6, HBD 2, PSA 85.22, QED 0.66
Compound (SMILES): COc1cccc([C@H]2CC[C@H](N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-KESTWPANSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccc([C@H]2CC[C@H](N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: PQGLTWUOVHNAGW-KESTWPANSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): c1ccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: FSAWWDNTYVTGLO-BGYRXZFFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.47, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc([C@H]2CC[C@H](N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: FSAWWDNTYVTGLO-MXVIHJGJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 321.47, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: ISKQMAXCHQFYHK-BGYRXZFFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 335.49, ALogP 4.24, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.56, ALogP 3.13, HBA 6, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): C=CCN1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: OVOUDWSXPLANNM-NEWSRXKRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 316.45, ALogP 2.54, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): C=CCN1C[C@@H]2[C@@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: YASTXGPLRSAXQH-JQHSSLGASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 302.42, ALogP 1.89, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): C=CCN1C[C@H]2[C@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: YASTXGPLRSAXQH-BPQIPLTHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 302.42, ALogP 1.89, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1
InChIKey: ZFEMAMXZWPKCTM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.43, ALogP 5.01, HBA 8, HBD 0, PSA 89.98, QED 0.32
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NCP(=O)(O)O)cc2Br)ccc1O
InChIKey: YZCJJTBDQXIRJA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 495.1, ALogP 5.38, HBA 4, HBD 4, PSA 99.02, QED 0.4
Compound (SMILES): CNC(=O)COC(=O)N1CCC(CCc2ccc(Cl)cc2)CC1
InChIKey: JFSSVCSHPDLFCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.83, ALogP 2.87, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(O)c1
InChIKey: ZCQNEHSJTBPNPT-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 237.31, ALogP 1.88, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)NC1=O
InChIKey: WMOIFFNCPPXJMB-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 251.33, ALogP 2.18, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): Cc1cccc(/C=C2\SC(=S)NC2=O)c1
InChIKey: NTFGFSORFHWWPQ-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: UZJBGONTPHLHAC-PTNGSMBKSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 311.43, ALogP 4.18, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1-c1ccccc1
InChIKey: AFWVHVVYCKRIJM-UVTDQMKNSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 297.4, ALogP 3.84, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2-c2ccccc2)SC1=S
InChIKey: CZWAEVMRVPKETQ-PTNGSMBKSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 4.18, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): NN1C(=O)/C(=C/c2ccccc2-c2ccccc2)SC1=S
InChIKey: JQJVMGHZLZXVOS-UVTDQMKNSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.42, ALogP 3.43, HBA 4, HBD 1, PSA 46.33, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: WGWHJLDAXAFZNG-CLFYSBASSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 235.33, ALogP 2.52, HBA 3, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey: YSONDVUDUHZIBU-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 306.71, ALogP 3.51, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc3nonc3c2)CC1
InChIKey: XKKQDWMQMVRHDS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 2.17, HBA 7, HBD 1, PSA 83.73, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1
InChIKey: QSHZDFROGASVTB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.56, ALogP 3.21, HBA 6, HBD 1, PSA 62.63, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
InChIKey: NUEKBJSFUOTLCO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.49, ALogP 2.56, HBA 7, HBD 1, PSA 83.73, QED 0.57
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)C(O)C2
InChIKey: WJBWITXUNBMVLF-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 424.49, ALogP 4.39, HBA 6, HBD 3, PSA 96.22, QED 0.63
Compound (SMILES): CC(C)NCC(O)COc1ccc2c(c1)CCCN2Cc1ccccc1
InChIKey: JUVWASPQEPNQTK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-3 receptor
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 354.49, ALogP 3.38, HBA 4, HBD 2, PSA 44.73, QED 0.76
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: ISKQMAXCHQFYHK-MXVIHJGJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 335.49, ALogP 4.24, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): C=CCN1C[C@@H]2[C@@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: OVOUDWSXPLANNM-UHOSZYNNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.45, ALogP 2.54, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): C=CCN1C[C@H]2[C@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: OVOUDWSXPLANNM-NZSAHSFTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 316.45, ALogP 2.54, HBA 4, HBD 0, PSA 24.94, QED 0.75