lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(OC)nc3)cc21
InChIKey: USFVOQOJWOHVLK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 467.57, ALogP 2.64, HBA 9, HBD 1, PSA 90.74, QED 0.43
Compound (SMILES): N#C/N=C(\Nc1ccc2ccccc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: PTTOJPLBWDWABA-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.53, ALogP 2.68, HBA 4, HBD 2, PSA 100.83, QED 0.44
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1
InChIKey: BGKKQDRMVVBUET-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.89, ALogP 2.61, HBA 3, HBD 0, PSA 30.03, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1
InChIKey: ZGZGTWWTHJULGI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.92, ALogP 5.31, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ALCQOUNQFVEEKI-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 569.66, ALogP 0.97, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CC1(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)CCCCC1
InChIKey: FOJDBRNWXWMNQL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.99, ALogP 5.21, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: YOZXSIIEHFGLLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1Cl
InChIKey: VEAOAGWVWGIWCO-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 535.01, ALogP 4.15, HBA 5, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): N#CCN1CCCCC1C1C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: OGIJRHBALHRLTO-IPEYFGQDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.47, ALogP 6.7, HBA 3, HBD 0, PSA 30.27, QED 0.46
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: VZEHTRHRKIGULP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 434.93, ALogP 3.88, HBA 4, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1
InChIKey: MWRZPNGRLYXGKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cc[n+]([O-])c1-c1ccccc1
InChIKey: XNMAXFAWYCCXOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 290.32, ALogP 2.8, HBA 3, HBD 1, PSA 70.03, QED 0.46
Compound (SMILES): N#C/N=C(\Nc1ccc2oc(C#N)cc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: TUAZLTNOAXYADT-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.5, ALogP 2.15, HBA 6, HBD 2, PSA 137.76, QED 0.42
Compound (SMILES): Cc1coc2ccc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc12
InChIKey: JDDMFJNMKGBUHA-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 2939 nM (pChEMBL 5.53000020980835)
Descriptors: MW 436.52, ALogP 2.58, HBA 5, HBD 2, PSA 113.97, QED 0.43
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc(F)c2o1
InChIKey: LUWXTMWEISTTHN-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.51, ALogP 2.72, HBA 5, HBD 2, PSA 113.97, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIKey: SIWSZYZPXNQGAW-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 332.45, ALogP 5.22, HBA 3, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): O=C(O)Cc1ccccc1Cc1c(Cl)cccc1Cl
InChIKey: JJQADDQPQKGVLH-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.17, ALogP 4.21, HBA 1, HBD 1, PSA 37.3, QED 0.92
Compound (SMILES): O=C(O)Cc1cccc(C(=O)c2ccccc2)c1
InChIKey: ALDSXDRDRWDASQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 240.26, ALogP 2.54, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1)c1ccccc1
InChIKey: GHFZUINYOURMGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 445.54, ALogP 4.7, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): COc1cccc(C(=O)c2sc(Nc3ccccc3)nc2N)c1
InChIKey: LXKAYWZVBXYTGU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): O=C(O)c1cc(N(CC2CC2)CC2CC2)[nH]n1
InChIKey: CDDOJXWJDQIPGT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.29, ALogP 1.73, HBA 3, HBD 2, PSA 69.22, QED 0.79
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(F)cc3)nn2c2ccccc12
InChIKey: QQIJLQDWDCXCHG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.27, ALogP 2.98, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2)Cc2ccccc2)[nH]n1
InChIKey: DHNNREFPFBFZQO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 307.35, ALogP 3.31, HBA 3, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): O=C(O)c1cc(N(Cc2ccsc2)Cc2ccsc2)[nH]n1
InChIKey: SQUDZZYXGWLQLZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 319.41, ALogP 3.44, HBA 5, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): COc1cc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc(OC)c1OC
InChIKey: SMPCVIKAYTYWTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.36, ALogP 2.87, HBA 6, HBD 1, PSA 77.85, QED 0.61
Compound (SMILES): CNC[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: YENSXXXRKPOXLI-OLZOCXBDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 253.35, ALogP 3.14, HBA 2, HBD 2, PSA 51.61, QED 0.88
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCC(Cc5ccccc5)C4)C3=O)ccc2o1
InChIKey: FMKJSHFGRWLZHV-NASUQTAISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.64, ALogP 4.05, HBA 5, HBD 2, PSA 113.97, QED 0.28
Compound (SMILES): c1ccc2nc(COc3ccc(-c4n[nH]cc4Cc4ccncc4)cc3)ccc2c1
InChIKey: RQDDHVVAAJVVKM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 392.46, ALogP 5.19, HBA 4, HBD 1, PSA 63.69, QED 0.43
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: AZEXWHKOMMASPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: NOIXNOMHHWGUTG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.46, ALogP 6.3, HBA 5, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: XCAHTMBDHNJCIZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.25, ALogP 1.65, HBA 7, HBD 1, PSA 133.2, QED 0.66
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCCC1=O
InChIKey: WDOXJJKADMHSEE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of[125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 529.6, ALogP 4.53, HBA 4, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-PKOBYXMFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: ZWJSLQFRQYUQIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 350.42, ALogP 3.56, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2=CCCC2)c1
InChIKey: JTVGTLWDQVRWPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.46, ALogP 3.62, HBA 4, HBD 1, PSA 71.93, QED 0.65
Compound (SMILES): CCCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: MPCMZCSRPYZTRZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 264.35, ALogP 2.68, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: IAZBXKSOZQSGJD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.43, ALogP 3.85, HBA 4, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): Cn1c(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)cc(=O)n(C)c1=O
InChIKey: MMXKXXGRZUAQGP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.36, ALogP 2.74, HBA 7, HBD 1, PSA 68.5, QED 0.67
Compound (SMILES): O=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Cl)cc1
InChIKey: PGJVZAVZBBJOKN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476, ALogP 2.36, HBA 6, HBD 1, PSA 85.85, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: TVFHNBYZYUWLBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 278.38, ALogP 3.07, HBA 4, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: UDCCWKBPMHTQIP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 521.64, ALogP 2.99, HBA 9, HBD 1, PSA 91.02, QED 0.53
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4Sc4c(C(=O)O)cccc43)CC2)cc(=O)n(C)c1=O
InChIKey: JONUVZHQXKYZDL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 521.64, ALogP 2.99, HBA 9, HBD 1, PSA 91.02, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)Oc2ccc(C3=NCCS3)cc2)cc1
InChIKey: UIXHNWWQHFZKQB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 342.42, ALogP 3.48, HBA 5, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ZDVWPPSVXOLKIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.95, ALogP 4.58, HBA 7, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: RIUIDVINUPJOQH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 535.67, ALogP 2.92, HBA 9, HBD 1, PSA 91.02, QED 0.47
Compound (SMILES): O=C(CCc1ccc(CC(=O)c2ccccc2)o1)NO
InChIKey: GTCJZOOYHVAPKA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 273.29, ALogP 2.14, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): CCC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2
InChIKey: MKKJPIHSAMRGEO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 563.72, ALogP 3.87, HBA 9, HBD 1, PSA 91.02, QED 0.44
Compound (SMILES): CC1CC(C)CN(CC(O)CO/N=C(\Cl)c2nc3ccccc3o2)C1
InChIKey: RAYBYLNFQKRJTQ-FXBPSFAMSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 365.86, ALogP 3.08, HBA 6, HBD 1, PSA 71.09, QED 0.63
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](O)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ARAVOODWJJJNBY-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Protein construct 	Rabbit Factor Xa purchased from Enzyme Research Laboratories (Lot: RBXa 330L)        Rabbit Factor Xa is prepared from homogeneous Rabbit Factor X by activation with Russells' Viper Venom. 	Reconstituted purchased 0.10 mg to 1.55 mg/ml in 20 mM Tris-HCl/ 0.7 M NaCl/ pH 7.4Compounds 	The 55 compounds were obtained from the K4DD collaboration partners:  	Sheraz Gul 	European Screening Port GmbHBuffers 	Coupling buffer :  	10 mM sodium acetate, pH 5.0 	Immobilisation : HBS- N, pH 7.5 	10 mM HEPES, 150 mM NaCl 	Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 	20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO 	Sample buffer :  	Identical to assay running buffer 	Regeneration solution : 	 identical to assay running bufferKinetic titration experiments of 50 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
Measurement: Kd = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 490.94, ALogP 2.11, HBA 7, HBD 3, PSA 103.67, QED 0.49
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1OC
InChIKey: AOJZCLHMKVASSD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.36, ALogP 3.15, HBA 5, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccccc3SC)cn2)cn1
InChIKey: FENMUNUGOFAACO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.47, ALogP 3.95, HBA 9, HBD 0, PSA 87.84, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2ncccc21
InChIKey: AFYQQQLDIYSYFF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 292.75, ALogP 2.93, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3c(F)ccc(F)c3Cl)cn2)cn1
InChIKey: QLDWXKVICGHVJW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 430.8, ALogP 4.16, HBA 8, HBD 0, PSA 87.84, QED 0.44
Compound (SMILES): CC(C)N(CCO)CC(O)CO/N=C(\Cl)c1nc2ccccc2o1
InChIKey: YUYHTINUBAXYJI-CYVLTUHYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 355.82, ALogP 1.81, HBA 7, HBD 2, PSA 91.32, QED 0.53
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CCC2CC=CC2)c(=O)[nH]c1=O
InChIKey: TXUZIUVPQOEQIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 366.46, ALogP 3.3, HBA 4, HBD 1, PSA 71.93, QED 0.63
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN1C(=O)C=CC1=O
InChIKey: GZNZRHSGGQUYAP-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.55, ALogP 6.06, HBA 2, HBD 0, PSA 37.38, QED 0.2
Compound (SMILES): Cc1ccccc1C(=O)NC(C)c1ccc2ccccc2c1
InChIKey: PNLGQULYJADVGW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro expressed in Escherichia coli
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 289.38, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): Cc1nnc2sc(-c3ccc(N)cc3)nn12
InChIKey: GSZZPZBMJBFRPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 231.28, ALogP 1.74, HBA 6, HBD 1, PSA 69.1, QED 0.65
Compound (SMILES): Nc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIKey: LYJRXPVYZLZUSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 307.38, ALogP 3.03, HBA 6, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2ccc(Cl)cc2o1)CN1CCCCC1
InChIKey: FSGIBVMENYFHMX-HKWRFOASSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.25, ALogP 3.25, HBA 6, HBD 1, PSA 71.09, QED 0.62
Compound (SMILES): c1ccc(Nc2ccccn2)cc1
InChIKey: HUDSSSKDWYXKGP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 170.22, ALogP 2.83, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: ACXQPBJHXILGLA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.48, ALogP 3.88, HBA 5, HBD 2, PSA 108.56, QED 0.63
Compound (SMILES): CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@H]([C@@H](C)[C@H](O)[C@H]2OC)[C@@H](C)/C=C/[C@H]1OC(=O)CCC1=[N+]2C(=Cc3c(C)cc(C)n3[B-]2(F)F)C=C1
InChIKey: SYTAIYPJMBZAMS-MOFMPRILSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Binding affinity to human His-tagged acetyl-CoA-carboxylase biotin carboxylase domain
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 780.72
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncccc21
InChIKey: HMTHYJRXBAWNBX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 338.8, ALogP 2.64, HBA 7, HBD 0, PSA 69.26, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccn1)Cc1ccccc1F
InChIKey: VUELKBGRNAWTPV-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.45, ALogP 1.9, HBA 4, HBD 2, PSA 88.32, QED 0.76
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1c(F)cc(F)cc1F
InChIKey: OEVBFBWSOBDYRF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 409.41, ALogP 3.85, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: ZRAKMKLASRCXJL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.88, ALogP 4.09, HBA 4, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cnn[nH]1
InChIKey: ZHXKMYZORWGULJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.44, ALogP 0.89, HBA 8, HBD 3, PSA 129.03, QED 0.55
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(C(N)=O)cc2)c2ccccc21
InChIKey: AWDMKXGBNZUABM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.39, ALogP 2.98, HBA 5, HBD 2, PSA 99.82, QED 0.6
Compound (SMILES): CCNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1
InChIKey: FFEAWDBJXSAWIY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.46, ALogP 2.99, HBA 6, HBD 1, PSA 63.42, QED 0.83
Compound (SMILES): Clc1ccc2ccc(/C=C/c3cccc(Cn4c5c(c6ccccc64)CCN(CCc4nnn[nH]4)C5)c3)nc2c1
InChIKey: RGYGJPGSQUMFRC-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 546.08, ALogP 6.18, HBA 6, HBD 1, PSA 75.52, QED 0.26
Compound (SMILES): O=C(Nc1cccnc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: CYWFZBKLEFZWNU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 2.83, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cscn1
InChIKey: ZSDBGBUACZIEEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.5, ALogP 2.23, HBA 8, HBD 2, PSA 100.35, QED 0.63
Compound (SMILES): CCCN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: XBVJCBMEJLKETB-ZMBIFBSDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.48, ALogP 5, HBA 4, HBD 3, PSA 63.93, QED 0.55
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIKey: DLDOVDSFVAFCQE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 29602 nM (pChEMBL 4.53000020980835)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NCCC#N)n2)nc1C
InChIKey: ZSXMAPJAYXRRHT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 369.47, ALogP 2.89, HBA 7, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cccc(Cl)c1
InChIKey: IGLNCVBGTJJFNA-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.89, ALogP 2.12, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: KTPNRELJRRCFFY-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.41, ALogP 1.88, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O
InChIKey: RIRLBQUFEFVYPS-DHDCSXOGSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.9, ALogP 4.47, HBA 6, HBD 1, PSA 59, QED 0.6
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O
InChIKey: BZGORQAAWKXLDP-DHDCSXOGSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.45, ALogP 3.72, HBA 8, HBD 1, PSA 102.14, QED 0.34
Compound (SMILES): Cc1c(CCCC(=O)O)c2ccccc2n1Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: KTJFYWCIGWZLKT-FOWTUZBSSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 495.02, ALogP 7.78, HBA 3, HBD 1, PSA 55.12, QED 0.24
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIKey: CIYSGOBBUFBQIH-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.98, ALogP 2.57, HBA 4, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: ANODLIRPAIZPAR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.45, ALogP 3.87, HBA 5, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1O
InChIKey: MASLKHTWMHYHNX-NVNXTCNLSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.45, ALogP 4.83, HBA 6, HBD 1, PSA 59, QED 0.54
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(Cl)c(Cl)cc4n3)c2)C1
InChIKey: KKUYSSGPFKJLAR-CSKARUKUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 556.49, ALogP 7.55, HBA 4, HBD 1, PSA 58.36, QED 0.23
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1=CCCCC1
InChIKey: DPPHOBBFELMDNQ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.83, ALogP 2.51, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc1
InChIKey: VNBSZADQGVZUID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.61, ALogP 5.14, HBA 4, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): Oc1ccc(O)c(-c2ccc(-c3nnc(S)o3)o2)c1
InChIKey: RPEANWIHVIJKCB-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.27, ALogP 2.7, HBA 7, HBD 3, PSA 92.52, QED 0.49
Compound (SMILES): CCC1(C)Cc2ccccc2-c2[nH]c3nnc(S)n3c(=O)c21
InChIKey: YBDPWJXUXGSXQF-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.4, ALogP 2.6, HBA 5, HBD 2, PSA 63.05, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: RNABZOAFYBXFAJ-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccco1
InChIKey: SOJIUHKHURKSAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.54, ALogP 4.75, HBA 4, HBD 0, PSA 53.76, QED 0.56
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(C(=O)N2CCCC2)C1
InChIKey: HQFOXALTXMATRX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 530.64, ALogP 4.96, HBA 4, HBD 0, PSA 48.79, QED 0.53
Compound (SMILES): COc1ccc2c3c(n(Cc4cccc(/C=C/c5ccc6ccc(Cl)cc6n5)c4)c2c1)CCN(CCC(=O)O)C3
InChIKey: LLZPGNOIRWPCIK-WEVVVXLNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.07, ALogP 6.9, HBA 5, HBD 1, PSA 67.59, QED 0.23
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1C
InChIKey: AWXHQDBKSFRUKY-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): Cc1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)/C=C\c2ccc3c(c2)OCO3)cc1
InChIKey: FJDSRDGJLCIQEZ-SDQBBNPISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 486.52, ALogP 4.35, HBA 6, HBD 1, PSA 86.33, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: DUVVGYBLYHSFMV-YGEZULPYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.33, ALogP -1.77, HBA 7, HBD 6, PSA 148.35, QED 0.38
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1cnc[nH]1
InChIKey: ZMTJXLBSJWMAHF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 521.59, ALogP 5.73, HBA 4, HBD 2, PSA 65.95, QED 0.31
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2ccc3oc(-c4ccc5ccc(Cl)cc5n4)cc3c2)C1
InChIKey: ABOXSYZUZSDMTI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.03, ALogP 7.14, HBA 5, HBD 1, PSA 71.5, QED 0.25
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MZRVIHRERYCHBL-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 401.9, ALogP 2.35, HBA 5, HBD 2, PSA 99.81, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: VCQMUPWNQIRNSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.9, ALogP 3.62, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1c[nH]c(=O)c(Cl)c1
InChIKey: ACHAGBFZZOHGJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 601.04, ALogP 6.48, HBA 4, HBD 2, PSA 70.13, QED 0.23
Compound (SMILES): CCCCC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1
InChIKey: ORCCEUNUHQADKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 528.62, ALogP 5.83, HBA 4, HBD 2, PSA 70.13, QED 0.35
Compound (SMILES): OC[C@H]1O[C@@H](c2noc(-c3ccc4ccccc4c3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LJYAINOQFVKIFZ-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 358.35, ALogP 0.4, HBA 8, HBD 4, PSA 129.07, QED 0.53
Compound (SMILES): CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccccc2)c1.[Na+]
InChIKey: IQCYDIGNIBPFQE-ZTTUPKNVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.6, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccccc2F)c1.[Na+]
InChIKey: DTHGMGDGXPNNEV-VPYIUEOYSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 476.59, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.31
Compound (SMILES): c1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: RIDRYHZYVUEBMC-SXOMAYOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.6, ALogP 6.52, HBA 4, HBD 0, PSA 21.7, QED 0.4
Compound (SMILES): COC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: AXQNDKWNRKTQRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 328.37, ALogP 4.68, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1
InChIKey: DREYZGCIOLBBDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.51, ALogP 5.42, HBA 4, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c[nH]c2c1=O
InChIKey: VXWWHYWZTKORBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.4, ALogP 3.49, HBA 6, HBD 1, PSA 60.4, QED 0.64
Compound (SMILES): Cn1c(N2CCOCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIKey: BPXOVNRRDFBZBM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.51, ALogP 1.42, HBA 7, HBD 1, PSA 69.63, QED 0.7
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(-c4ccc(-c5nnn[nH]5)cc4)c3c2)cc1
InChIKey: XHIDFQRLXPJUMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.37, ALogP 4.08, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): CCCCn1nc(-c2ccc(C)o2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
InChIKey: HOBFQPKNKRULRW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.33, ALogP 0.44, HBA 8, HBD 0, PSA 109.86, QED 0.51
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)C(C)C(c1ccc(OCCCN3CCCC3)cc1)O2
InChIKey: YZSDHSPCNCYZKJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62