lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OCc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: GVEJRRAICRHTRI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.35, ALogP 2.21, HBA 6, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): COC(=O)/C=C/c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: MROMPAMABKXBMM-AATRIKPKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 2.33, HBA 6, HBD 0, PSA 68.98, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: LWQQMGLMPDYEQS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.43, ALogP 2.94, HBA 6, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: PRXXSUSEEXXFEB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.43, ALogP 2.94, HBA 6, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCCCCN1CCCCC1
InChIKey: CFJGQDRBFABZBD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 407.6, ALogP 6.32, HBA 3, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCCCCCN1CCCCC1
InChIKey: ZDWCABHCFJEQGX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 421.63, ALogP 6.71, HBA 3, HBD 0, PSA 29.54, QED 0.25
Compound (SMILES): CCCNC[C@H](O)c1oc2ccccc2c1CCc1ccccc1
InChIKey: XPEXCFSBFPOSQR-IBGZPJMESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 323.44, ALogP 4.25, HBA 3, HBD 2, PSA 45.4, QED 0.61
Compound (SMILES): CCCNC[C@@H](O)c1oc2ccccc2c1CCc1ccccc1
InChIKey: XPEXCFSBFPOSQR-LJQANCHMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.44, ALogP 4.25, HBA 3, HBD 2, PSA 45.4, QED 0.61
Compound (SMILES): CC(=O)c1cc(C)ccc1OCC(O)CN1CCCCC1
InChIKey: BWIVBLTUXMTZPN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 291.39, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): CCOC(=O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: KREHSKXRGYMFAJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 312.37, ALogP 3.44, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCN1CCCCC1
InChIKey: VWIRIWQVMWVRCA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.49, ALogP 4.76, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCN1CCCCC1
InChIKey: YBJIQCZPGDJICM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.46, ALogP 4.37, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCCCC1
InChIKey: RYJIPLTVTGMTAL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.52, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCCN1CCCCC1
InChIKey: GSVGVGXBHXZVBQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.54, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCCCN1CCCCC1
InChIKey: HCSNGJMUKGHQDH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 393.57, ALogP 5.93, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCOCC1
InChIKey: NJYWMZWZHQVAAU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: WJYNUACBELMVND-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.59, ALogP 5.62, HBA 4, HBD 0, PSA 32.78, QED 0.27
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ncccc3F)c2[nH]1
InChIKey: ASLMIDYEWPPSGH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.4, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 = 481.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIKey: IECPWNUMDGFDKC-MZJAQBGESA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake in Mrp2-expressing HEK cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-BIIVOSGPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.25, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of human pepsin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): CCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MBERTAKFBYOAHR-IVZWLZJFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of human cytoplasmic thymidine kinase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.29, ALogP -0.87, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
InChIKey: WOVKYSAHUYNSMH-RRKCRQDMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.1, ALogP -1.06, HBA 6, HBD 3, PSA 104.55, QED 0.65
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YUMYYTORLYHUFW-ZUDLOMHPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 10 mins
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 527.69, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: WSLFELNQZRKOJA-YRKGHMEHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase S282T mutant assessed as blocking of full length RNA product formation by single-nucleotide incorporation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.21, ALogP -1.24, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): COc1cccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c1
InChIKey: JAHFJGFWRAHHHS-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 536.68, ALogP 4.74, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: QEEMISQABWDGFJ-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 550.71, ALogP 5.13, HBA 6, HBD 3, PSA 110.85, QED 0.2
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIKey: PPUDLEUZKVJXSZ-VPCXQMTMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 257.25, ALogP -2.17, HBA 8, HBD 4, PSA 130.83, QED 0.47
Compound (SMILES): COc1ccc(Cn2c(Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: DCAIAEDSMBLLML-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor expressed in CHO cells assessed as reduction of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 522.65, ALogP 4.54, HBA 6, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: WNCKTUWHWHEBJE-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.68, ALogP 4.74, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: RJPIWPXFPIJADI-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor expressed in CHO cells assessed as reduction of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 575.72, ALogP 5.22, HBA 6, HBD 4, PSA 126.64, QED 0.17
Compound (SMILES): COc1ccccc1Cn1c(CCc2ccccc2)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: GAFYPHCQRHOZET-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 536.68, ALogP 4.74, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: ROMYLFSTEDMJGG-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor expressed in CHO cells assessed as reduction of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 605.74, ALogP 5.23, HBA 7, HBD 4, PSA 135.87, QED 0.15
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: SMZXTOBUWJQADE-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 566.71, ALogP 4.75, HBA 7, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): COc1cccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c1
InChIKey: IFOQRGBXSMPXLY-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 575.72, ALogP 5.22, HBA 6, HBD 4, PSA 126.64, QED 0.17
Compound (SMILES): COc1cccc(Cn2c(CCCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c1
InChIKey: HPRDHALQPIXBSW-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 589.74, ALogP 5.61, HBA 6, HBD 4, PSA 126.64, QED 0.15
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: PCDQPRRSZKQHHS-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3H]-inositol phosphate accumulation measured after 90 mins by anion exchange chromatographic method
Measurement: EC50 = 37780 nM (pChEMBL 4.420000076293945)
Descriptors: MW 483.16, ALogP -2.21, HBA 13, HBD 7, PSA 270.42, QED 0.19
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIKey: BENHELOUNGQZRD-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase S282T mutant assessed as blocking of full length RNA product formation by single-nucleotide incorporation assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 497.18, ALogP -1.82, HBA 13, HBD 7, PSA 270.42, QED 0.19
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: KNCIAPXAOKJOKJ-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.71, ALogP 5.29, HBA 5, HBD 3, PSA 101.62, QED 0.21
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccco1
InChIKey: XNTQSXSHCYEQKO-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.62, ALogP 4.32, HBA 6, HBD 3, PSA 114.76, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1
InChIKey: JIARPYFXIWDCPV-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 531.66, ALogP 5.15, HBA 5, HBD 4, PSA 117.41, QED 0.21
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCCc2c[nH]c3ccccc23)n1CCc1c[nH]c2ccccc12
InChIKey: CIXYXKBZBPULRJ-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 612.78, ALogP 6.28, HBA 5, HBD 5, PSA 133.2, QED 0.11
Compound (SMILES): Cc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: KJMRUOOAHNCZDI-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 559.72, ALogP 5.52, HBA 5, HBD 4, PSA 117.41, QED 0.18
Compound (SMILES): Cc1ccc(Cn2c(CCCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: WZBLFSBEHKJWHC-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.71, ALogP 5.43, HBA 5, HBD 3, PSA 101.62, QED 0.21
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIKey: BLVAQCTVXRMXDP-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 545.69, ALogP 5.21, HBA 5, HBD 4, PSA 117.41, QED 0.19
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCCc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIKey: NQKIWLUUQGGHDS-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 559.72, ALogP 5.6, HBA 5, HBD 4, PSA 117.41, QED 0.17
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccc(F)cc1
InChIKey: KZEQFCJODZNZJF-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 563.68, ALogP 5.35, HBA 5, HBD 4, PSA 117.41, QED 0.18
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCCc2c[nH]c3ccccc23)n1CCc1ccccc1
InChIKey: QDIDJSJXSMBMFE-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.75, ALogP 5.8, HBA 5, HBD 4, PSA 117.41, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: BILACAQKFWZXQE-SPTGULJVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-terminal fragment of sAPP
Measurement: IC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 612.77, ALogP 3.8, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: SKFPOSFEIUNPPF-YYSPBGNDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-terminal fragment of sAPP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 606.79, ALogP 3.81, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: RTCBCUCWGQILHI-ZDERHKTGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-terminal fragment of sAPP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 607.78, ALogP 2.87, HBA 6, HBD 4, PSA 131.08, QED 0.22
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1
InChIKey: XEXRSNKGQVJRPG-DKNGMFFESA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 692.67, ALogP 0.73, HBA 14, HBD 8, PSA 241.41, QED 0.09
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIKey: ZONUJWGGPOQYBT-WIOUYFHVSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1223.34
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 115820.8 nM (pChEMBL 3.940000057220459)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4ccc(F)cc4F)Cc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UHLPAOQJDGSDTC-DVECYGJZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 621.64, ALogP 4.52, HBA 10, HBD 1, PSA 104.85, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1
InChIKey: VRFDWCQNOBGUBX-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by electrochemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 553.68, ALogP 3.71, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): C=CCN(CC=C)C(=O)c1cc(OCC(=O)NCCCCCN)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: KCEHMJAHDXQQHY-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.65, ALogP 3.62, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CCC3OCCO3)c3ccccc23)CC1
InChIKey: ZUAMSTWVTDGQIR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 4517 nM (pChEMBL 5.340000152587891)
Descriptors: MW 464.56, ALogP 4.36, HBA 6, HBD 1, PSA 73.16, QED 0.51
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccsc3C(=O)O)CC2)c2ccccc21
InChIKey: FMCRHCCYFCVMCE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 442.58, ALogP 4.7, HBA 6, HBD 1, PSA 63.93, QED 0.46
Compound (SMILES): CC(Oc1ccccc1-c1cccs1)C1=NCCN1
InChIKey: LJLYHROZJUTILK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): Cc1ccccc1-c1ccccc1OC(C)C1=NCCN1
InChIKey: PJHALOKEQHBBKK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCSCC2)cc1
InChIKey: PSKIOMJBUJPQBG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 1.88, HBA 6, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CC[S+]([O-])CC2)cc1
InChIKey: NPIXRIRDKCZNLD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 0.9, HBA 6, HBD 2, PSA 115.76, QED 0.32
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccco3)c3ccccc23)CC1
InChIKey: BLFHOBLUEABFEX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 5.24, HBA 5, HBD 1, PSA 67.84, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccco3)c3cc(F)ccc23)CC1
InChIKey: KNYOPRPVODEZLY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.52, ALogP 5.38, HBA 5, HBD 1, PSA 67.84, QED 0.38
Compound (SMILES): Nc1nc(N2CCN3CCCCC3C2)nc2nc(-c3ccco3)nn12
InChIKey: AXRFXIIGLMCJFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 340.39, ALogP 1.04, HBA 9, HBD 1, PSA 101.61, QED 0.74
Compound (SMILES): CCCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccc(F)cc21
InChIKey: ZMOAWDWBPDLQAJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 438.54, ALogP 5.54, HBA 4, HBD 1, PSA 54.7, QED 0.48
Compound (SMILES): Cc1cccc(-c2ccccc2OC(C)C2=NCCN2)c1
InChIKey: OITKDPXYSUWTOJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): Cc1ccc(-c2ccccc2OC(C)C2=NCCN2)cc1
InChIKey: FVORBSYXXHDBGZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1O)C1=NCCN1
InChIKey: ACFBDYFNLOKRTR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCNCC2)cc1
InChIKey: RLWLGGMXWQFGGX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(OC(C)(C)C)CC2)cc1
InChIKey: VAQBMYMELLMZQZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.55, ALogP 2.18, HBA 7, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3cccs3)c3ccccc23)CC1
InChIKey: UGWNGSCESDXINL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.6, ALogP 5.71, HBA 5, HBD 1, PSA 54.7, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccoc3)c3cc(F)ccc23)CC1
InChIKey: XUJYHTDMGGZORQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.52, ALogP 5.38, HBA 5, HBD 1, PSA 67.84, QED 0.38
Compound (SMILES): Nc1nc(N2CCN3CCC[C@@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: DBVSAWLRBJEGLH-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CC(Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC(Oc1ccccc1-c1ccc(O)cc1)C1=NCCN1
InChIKey: LFMHROBTZOFVNB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1[N+](=O)[O-])C1=NCCN1
InChIKey: JACPZVPJACONPS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(C)=O)CC2)cc1
InChIKey: MDNQMINKKFNDQI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 0.99, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: CWGOBWMKFRWKPM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccc(Cl)s3)c3cc(F)ccc23)CC1
InChIKey: XKAJSRFEDJSVQV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 513.03, ALogP 6.5, HBA 5, HBD 1, PSA 54.7, QED 0.29
Compound (SMILES): COCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccc(F)cc21
InChIKey: ZPJLZUVFWGUUTM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.49, ALogP 4.5, HBA 4, HBD 1, PSA 54.7, QED 0.62
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2cc(OC)ccc21
InChIKey: OFHIEGLAJRURRH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.55, ALogP 4.76, HBA 5, HBD 1, PSA 63.93, QED 0.49
Compound (SMILES): CC(Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(Oc1ccccc1-c1ccc([N+](=O)[O-])cc1)C1=NCCN1
InChIKey: ZMDCNVSZNFXVKI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(Oc1ccccc1-c1cccc(N)c1)C1=NCCN1
InChIKey: YVSAGYHRJDVYHG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 281.36, ALogP 2.7, HBA 4, HBD 2, PSA 59.64, QED 0.85
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: LJPYOTNMYOBJHB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.51, ALogP 1.38, HBA 6, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CCC3COCCO3)c3ccccc23)CC1
InChIKey: JRLPSHCJZZHNLN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 478.59, ALogP 4.4, HBA 6, HBD 1, PSA 73.16, QED 0.49
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CO)CC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: ZVDHOEUVHHSDMO-STQMWFEESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 369.43, ALogP 0.86, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): CC(Oc1ccccc1-c1cccc(F)c1)C1=NCCN1
InChIKey: OOYTZYZXCMCMSZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 284.33, ALogP 3.26, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine clonal Alpha-1A adrenergic receptor
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(OC)ccc21
InChIKey: ZEARTZKNFQZDKX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.58, ALogP 4.64, HBA 6, HBD 1, PSA 73.16, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CCc3ccccn3)c3ccccc23)CC1
InChIKey: WXXKRBPWFRHICR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.59, ALogP 5.24, HBA 5, HBD 1, PSA 67.59, QED 0.36
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3cccc(C(=O)O)c3)CC2)c2ccccc21
InChIKey: LONHPJBHRJQJHT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 436.55, ALogP 4.63, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): COCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21
InChIKey: YNSYFJYJHVDOEP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 4.37, HBA 5, HBD 1, PSA 63.93, QED 0.58
Compound (SMILES): COCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccc(F)cc21
InChIKey: FLBZQKOWWVQHOV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.52, ALogP 4.51, HBA 5, HBD 1, PSA 63.93, QED 0.56
Compound (SMILES): CC(Sc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: FYBWLLAUJOWVGO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.41, ALogP 3.84, HBA 3, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): c1ccc(-c2ccccc2C2OC2C2=NCCN2)cc1
InChIKey: BTPMSDTWDTXFNP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.33, ALogP 2.8, HBA 3, HBD 1, PSA 36.92, QED 0.87
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: YJZSNVXLDDRADS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.47, ALogP 3.94, HBA 6, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(F)ccc21
InChIKey: DGVYELQBTIBCMU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.54, ALogP 4.77, HBA 5, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccc(C(=O)O)cc3)CC2)c2ccccc21
InChIKey: ONLRIYBCDNTLSC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.55, ALogP 4.63, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4cccs4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIKey: PNWBYHPBHNVEKU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.59, ALogP 5.98, HBA 5, HBD 1, PSA 54.7, QED 0.36
Compound (SMILES): Nc1nc(N2CCN3CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: QEMYZPCGEHEJTN-JTQLQIEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 326.36, ALogP 0.65, HBA 9, HBD 1, PSA 101.61, QED 0.73
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCO1
InChIKey: LMLZJQGDSZOQMG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 3.55, HBA 3, HBD 0, PSA 30.82, QED 0.85
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCS1
InChIKey: LTDPDISPKAJTKJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 283.4, ALogP 4.27, HBA 3, HBD 0, PSA 21.59, QED 0.84
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCC1
InChIKey: XTQYZOCQEJTIQI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 4.36, HBA 2, HBD 0, PSA 21.59, QED 0.8
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccc(F)cc21
InChIKey: BVRIYQUZSCWOSG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.54, ALogP 4.77, HBA 5, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(Br)ccc21
InChIKey: XADGZRXEEIMQPN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 515.45, ALogP 5.4, HBA 5, HBD 1, PSA 63.93, QED 0.37
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: WDWGPVKQXKUYMD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.53, ALogP 4.76, HBA 4, HBD 1, PSA 54.7, QED 0.55
Compound (SMILES): O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccco4)c4ccccc34)CC2)c1
InChIKey: ZZMRJEDGNAGSCT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.51, ALogP 5.36, HBA 4, HBD 1, PSA 58.61, QED 0.46
Compound (SMILES): O=C(O)c1cccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)c1
InChIKey: IZCYYVKHBBLUDY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 1334 nM (pChEMBL 5.880000114440918)
Descriptors: MW 430.57, ALogP 5.83, HBA 4, HBD 1, PSA 45.47, QED 0.42
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccc(Br)c21
InChIKey: QWQRGXJHFQEOOM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 1397 nM (pChEMBL 5.860000133514404)
Descriptors: MW 515.45, ALogP 5.4, HBA 5, HBD 1, PSA 63.93, QED 0.37