lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: OJTSQWGMSXHCRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 4.66, HBA 3, HBD 1, PSA 46.26, QED 0.55
Compound (SMILES): N[C@H](C(=O)N1Cc2ccccc2C1)C1CCCCC1
InChIKey: SUSVSQMWKFICCC-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 258.36, ALogP 2.44, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): NC(CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1
InChIKey: ALYDHKYIEHDFLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 = 20891 nM (pChEMBL 4.679999828338623)
Descriptors: MW 349.43, ALogP 1.83, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): Cc1cccc(/C=C/C(O)c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: ABHDIPZJDPNXNR-QUMQEAAQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 469.36, ALogP 6.73, HBA 3, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): COc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: MVQYJJBKEKHCBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory concentration tested against Cyclin-dependent kinase 5
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.31, ALogP 4.36, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: XCMMYOKHRXXUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 4.75, HBA 4, HBD 1, PSA 55.49, QED 0.59
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccc(F)cc1
InChIKey: AVHQUWRUVYEDCE-BHJHLDTFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.46, ALogP 6.07, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BLQSJTWUUQHVBT-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against DPP-II [Quiescent cell proline dipeptidase] or DPP-VII
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.55, ALogP 2.43, HBA 5, HBD 1, PSA 93.67, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CC(N)C(=O)N1Cc3ccccc3C1)CC2
InChIKey: GLQXDTXCZGUSDA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.49, ALogP 1.85, HBA 5, HBD 1, PSA 85.1, QED 0.81
Compound (SMILES): Cc1cccc(C(O)/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: ZUTBBKRPWXCWAZ-QUMQEAAQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.36, ALogP 6.73, HBA 3, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1
InChIKey: XCUPYUKEECXEPG-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 326.4, ALogP 0.8, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-LO in human neutrophils
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity to PKCtheta C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WKJJKOCFFPMSNU-NYVOZVTQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.58, ALogP 2.37, HBA 4, HBD 3, PSA 104.53, QED 0.57
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: DIXGAFGOLYBWGT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 495.66, ALogP 5.55, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIKey: BHMBVRSPMRCCGG-IAVHXZOJSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Effective concentration for DP2 mediated chemotaxis in eosinophils
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIKey: CTXLUMAOXBULOZ-YRAMDJPNSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Effective concentration for DP2 mediated chemotaxis in eosinophils
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 366.5, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.36
Compound (SMILES): Cc1ccc(Cl)c(OC2(C(O)CN3CCC(n4c(O)nc5ccccc54)CC3)CCCCC2)c1
InChIKey: YHSQFQMXFCKVHU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 484.04, ALogP 5.48, HBA 6, HBD 2, PSA 70.75, QED 0.49
Compound (SMILES): Cc1cc(F)ccc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: MDCJHLUPHKBLLO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 9837 nM (pChEMBL 5.010000228881836)
Descriptors: MW 425.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): Cc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: FFCBURJABQUALQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442, ALogP 5.83, HBA 5, HBD 1, PSA 50.52, QED 0.5
Compound (SMILES): Cc1cc(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)ccc1F
InChIKey: CZHFNLNKFXGHMX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 1532 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): Cc1ccc(Cl)c(OC(CC(C)C)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: VYTBQMRFXSJOGU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 472.03, ALogP 5.2, HBA 6, HBD 2, PSA 70.75, QED 0.47
Compound (SMILES): Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: IYCJVTFMIQICDJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of purified mPGES-1 (1 to 152) (unknown origin) extracted from detergent-solubilized baculovirus-infected insect Sf9 cell membranes using PGH2 as substrate assessed as PGE2 production after 2.5 mins by LC/MS analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): Cc1ccc(N)cc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: FWUYYBWBYUCJNY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.57, ALogP 4.76, HBA 6, HBD 2, PSA 76.54, QED 0.54
Compound (SMILES): CC(C)C(CCN1CCC(n2c(O)nc3ccccc32)CC1)Oc1ccccc1C(F)(F)F
InChIKey: YZMDJCYFVDZWAD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 461.53, ALogP 5.89, HBA 5, HBD 1, PSA 50.52, QED 0.48
Compound (SMILES): Cc1ccc(Cl)c(OC(c2ccccc2)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: DDUYHDSZXXYGIS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.02, ALogP 5.52, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): Cc1ccc(C)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: JRSDTDHTWWDFQP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 421.59, ALogP 5.49, HBA 5, HBD 1, PSA 50.52, QED 0.55
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at holding potential of -80 mV by whole cell patch clamp method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: ROFZYAIHNKKOTB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458, ALogP 5.53, HBA 6, HBD 1, PSA 59.75, QED 0.48
Compound (SMILES): CCCC(Oc1cc(C)ccc1Cl)C(O)CN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: AZPDSENEWXRPQS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 458, ALogP 4.95, HBA 6, HBD 2, PSA 70.75, QED 0.5
Compound (SMILES): Cc1ccc(F)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: IBLNFIMYVGZAFY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 425.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): CC(C)C(CCN1CCC(n2c(O)nc3ccccc32)CC1)Oc1cc(F)ccc1Cl
InChIKey: IBFJWHIXOKNTCN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 5179 nM (pChEMBL 5.289999961853027)
Descriptors: MW 445.97, ALogP 5.67, HBA 5, HBD 1, PSA 50.52, QED 0.51
Compound (SMILES): Cc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)c2ccccc2)c1
InChIKey: KIMJEJSRLGDDLS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.02, ALogP 6.55, HBA 5, HBD 1, PSA 50.52, QED 0.33
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: ZUZLFJYQRAAUJT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 452.56, ALogP 5.09, HBA 7, HBD 1, PSA 93.66, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(N3CCN(c4ncccc4Cl)CC3)nc2c1
InChIKey: HLFPSEKSWJSPOD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.9, ALogP 4.24, HBA 4, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Negative logarithm causing 50% receptor occupancy against beta-2 adrenergic receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): C[C@@H](O)CCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: ULRIEZQFFAOBAD-LLVKDONJSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 410.31, ALogP 4, HBA 7, HBD 3, PSA 96.09, QED 0.49
Compound (SMILES): CC(=O)O[C@H](C)CCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: DTVTYYCEPYWSHN-GFCCVEGCSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 452.34, ALogP 4.57, HBA 8, HBD 2, PSA 102.16, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JSSBJZNAQLSMID-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 642.27, ALogP 4.82, HBA 6, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)Cc1ccncc1
InChIKey: IRZFDSHKKISFHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 360.38, ALogP 1.71, HBA 8, HBD 2, PSA 115.36, QED 0.53
Compound (SMILES): CCOC(=O)CCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: RADAFPBWNKQHEY-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 424.29, ALogP 3.79, HBA 8, HBD 2, PSA 102.16, QED 0.53
Compound (SMILES): O=C1COc2ccc(OCCNCCCOc3cccc4[nH]ccc34)cc2N1
InChIKey: YORRFXCSZXGULE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Negative logarithm causing 50% receptor occupancy against serotonin transporter
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.43, ALogP 2.94, HBA 5, HBD 3, PSA 84.61, QED 0.5
Compound (SMILES): CC(C)C(=O)OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: OTPAIJFBKDHHDU-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.37, ALogP 4.82, HBA 8, HBD 2, PSA 102.16, QED 0.33
Compound (SMILES): OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: ACKDITWJZRHUBF-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 396.28, ALogP 3.61, HBA 7, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): OCCOCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: GBZIONLRKWBBJI-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.25, ALogP 2.46, HBA 8, HBD 3, PSA 105.32, QED 0.5
Compound (SMILES): O=C(O)CCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: ZJLYMFQTKOGRKN-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.23, ALogP 3.32, HBA 7, HBD 3, PSA 113.16, QED 0.56
Compound (SMILES): COCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: SUWHTTRUPAXQDL-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 410.31, ALogP 4.27, HBA 7, HBD 2, PSA 85.09, QED 0.51
Compound (SMILES): CC(=O)OCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: JCUXVGVPNZXYOG-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 424.29, ALogP 3.79, HBA 8, HBD 2, PSA 102.16, QED 0.42
Compound (SMILES): C[S+]([O-])CCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: UQFXLZOZOJMMLE-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 442.37, ALogP 4, HBA 7, HBD 2, PSA 98.92, QED 0.38
Compound (SMILES): Oc1nc(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c12
InChIKey: HVUNHTWEGZXFIG-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 451.36, ALogP 3.56, HBA 8, HBD 2, PSA 88.33, QED 0.51
Compound (SMILES): CC(=O)OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: DRTFCWGXCOANMR-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 438.32, ALogP 4.18, HBA 8, HBD 2, PSA 102.16, QED 0.38
Compound (SMILES): CS(=O)(=O)CCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: XQUUDEXSIANQJQ-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 458.37, ALogP 3.67, HBA 8, HBD 2, PSA 110, QED 0.47
Compound (SMILES): C=CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: XGWZYQWSQQWRDR-ZYVVXELTSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 619.58, ALogP 4.72, HBA 6, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)NC2=O
InChIKey: RDOYVWRCQYHNHO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 212.21, ALogP 1.43, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccnc2)o1
InChIKey: KAZZIMTWPWCVEJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccncc2)o1
InChIKey: JTIUJBFECDGVGX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: OZMRFZJASWJRSM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.38, ALogP 4.12, HBA 5, HBD 0, PSA 68.88, QED 0.46
Compound (SMILES): CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
InChIKey: IIMZFSAVKIVVHG-DAANFHMWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human reticulocyte N-terminal His6-tagged 15-lipoxygenase by UV-vis spectrometry
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.6, ALogP 7.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1
InChIKey: JVKZLEZXLNTXPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory concentration against human platelet-derived 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.06, ALogP 6.74, HBA 2, HBD 2, PSA 61.96, QED 0.25
Compound (SMILES): NNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: OMNXIFNMZCZTDR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory concentration against human platelet-derived 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 3.71, HBA 5, HBD 4, PSA 130.22, QED 0.16
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZZGVWUSRXVYCSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.52, ALogP 5, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(OC(C)(C)C)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZYAKTISGGAZUDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.62, ALogP 6.33, HBA 5, HBD 0, PSA 39.52, QED 0.31
Compound (SMILES): CC(C(c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C
InChIKey: LUDUPPNOCMHNSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.52, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.43
Compound (SMILES): COC(=O)c1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: SNSYASMKLBWRLR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.55, ALogP 4.94, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(C(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: DMLUZARQJJUBAJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 429.52, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.43
Compound (SMILES): COC(=O)COc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: VXPLIKXVYZZBFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.57, ALogP 4.71, HBA 7, HBD 0, PSA 65.82, QED 0.31
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Selectivity towards cytochrome P450 1A2 enzyme activity
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): COC(=O)c1cccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)c1
InChIKey: FHATZVOKYMKNGI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.55, ALogP 4.94, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: MUCJLTBRRVGZER-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.52, ALogP 5.03, HBA 5, HBD 0, PSA 54.08, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN3CCCC3)cc1)C2
InChIKey: NHKALDYCLFCPIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 257.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to human Thromboxane A2 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=P(O)(O)CP(=O)(O)O
InChIKey: MBKDYNNUVRNNRF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 176, ALogP -0.7, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(F)cc12
InChIKey: UFBLPBWRPPLNJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 220.29, ALogP 2.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: DOQXGQVRPIRXJG-RRPNLBNLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration determined against melanocortin-5 receptor
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 596.15, ALogP 2.8, HBA 6, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: VLUNLEWDGMQENF-XZWHSSHBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration determined against melanocortin-3 receptor
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 650.25, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: SLQLDOVHTAKIPG-WUFINQPMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration determined against melanocortin-5 receptor
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 639.22, ALogP 2.16, HBA 7, HBD 3, PSA 128.08, QED 0.31
Compound (SMILES): CCCN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: XMTYQIRCWZBVAL-URLMMPGGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration determined against melanocortin-5 receptor
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 638.23, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(OC)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AHJHSANRNGKAFS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LKWRGPUPPVWOTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5OC)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: JNJWKLSCJORTLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Adenosine A1 receptor labeled by [3H]CPX in membranes prepared from Chinese hamster ovary cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CC(C)Cc1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O
InChIKey: RPSREAHMBSYUSD-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.68, ALogP 6.61, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YYNCXEIEPLRPCR-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: Ki = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 586.69, ALogP 1.88, HBA 7, HBD 4, PSA 151.06, QED 0.24
Compound (SMILES): NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JZSLBNUKUIAYPN-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 586.69, ALogP 0.7, HBA 7, HBD 6, PSA 179.88, QED 0.1
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity for cannabinoid receptor 2
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-XIFFEERXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12
InChIKey: WNFJTGITKNIPNM-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
InChIKey: JFNKXGOEOQCXDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 2.78, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: BBOBQBOYMRDFSY-GADTUSCJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2A adrenergic receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 608.74, ALogP 6.43, HBA 7, HBD 2, PSA 117.3, QED 0.12
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RJEWWPFKTYWTSS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2c adrenergic receptor
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 607.76, ALogP 5.29, HBA 6, HBD 3, PSA 130.6, QED 0.15
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: XBTPFPWYGMNPPA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.62, ALogP 5.42, HBA 5, HBD 4, PSA 109.46, QED 0.15
Compound (SMILES): CCOc1ccc(CNc2ccc(C(=N)N)cc2)cc1OCC
InChIKey: KWXVDUACPKJCCN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.4, ALogP 3.38, HBA 4, HBD 3, PSA 80.36, QED 0.52
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: DOPKEMLQPPMASL-RHYYYUDTSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): Cc1cccc(CCCc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: HOIUHHWBBNYOJG-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.49, ALogP 5.85, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): COc1cccc(CCCc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: VERBESGORYHQNN-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 402.49, ALogP 5.55, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): COc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIKey: BMQMRSICTKGCCO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.5, ALogP 3.46, HBA 5, HBD 4, PSA 109.46, QED 0.31
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1
InChIKey: YPLDWUAEABIXKN-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 4.17, HBA 4, HBD 3, PSA 80.36, QED 0.42
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1
InChIKey: CRFICMUDNBIMKL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.55, ALogP 3.54, HBA 6, HBD 4, PSA 126.53, QED 0.27
Compound (SMILES): Cc1cccc(CCCc2ccccc2CCC(=O)O)c1OCc1ccccc1
InChIKey: JRMRAELPCROHQV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.51, ALogP 5.77, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1OCc1ccccc1
InChIKey: PVRUWGCKIMLDRQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 634.76, ALogP 5.86, HBA 7, HBD 4, PSA 143.6, QED 0.09
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1OCc1ccccc1
InChIKey: WGEGXJPYFSZDMU-IZLXSDGUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.6, ALogP 4.65, HBA 6, HBD 5, PSA 146.76, QED 0.13
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c(S(=O)(=O)c2ccccc2)cc1OCc1ccccc1
InChIKey: VMAJIKJVRRFMIB-SZAHLOSFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 678.77, ALogP 5.49, HBA 8, HBD 5, PSA 180.9, QED 0.07
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c(C(=O)Cc2ccccc2)cc1OCc1ccccc1
InChIKey: VTMDRMAPYBSBFM-MPQUPPDSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 656.74, ALogP 6.08, HBA 7, HBD 5, PSA 163.83, QED 0.05
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1O
InChIKey: ZYHACJLUMNSJHB-JEWGOZGESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.35, ALogP 4.05, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): Cc1cccc(C2CC2c2ccccc2CCC(=O)O)c1OCc1ccccc1
InChIKey: UQFMMXIEBQVORL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 386.49, ALogP 5.86, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CCOc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OCC
InChIKey: UNPGSBXHFNJKSN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.55, ALogP 4.24, HBA 5, HBD 4, PSA 109.46, QED 0.26
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/c1ccccc1OCc1ccccc1
InChIKey: ATFDWTPLOUXYOC-JLXBFWJWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.42, ALogP 5.53, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1
InChIKey: NXODIUKWAVUFGF-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 280.06 nM (pChEMBL 6.550000190734863)
Descriptors: MW 539.65, ALogP 2.98, HBA 8, HBD 1, PSA 132.91, QED 0.44