lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)c1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIKey: RWXSYKQOSPXQQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.42, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(Oc1ccc(Br)c(Cl)c1)N1CCN2CCC1CC2
InChIKey: ABBQLVQJXBDEIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 359.65, ALogP 3.38, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cn1cccc1/C=C1\SC(Nc2ccc(Cl)cc2)=NC1=O
InChIKey: HJBCFFKWTPRMHC-LCYFTJDESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 317.8, ALogP 3.76, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)S/C1=C\C=C\c1ccco1
InChIKey: YXBPMLFSBLWLCH-OXTPFRESSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.8, ALogP 4.57, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): N#Cc1cccnc1NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: HYUPCNJXAHVNMI-CVEARBPZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.44, ALogP 2.73, HBA 5, HBD 2, PSA 95.04, QED 0.68
Compound (SMILES): O=C(C1CC1c1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2
InChIKey: QZBYSJNCNQZJAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.46, ALogP 5.12, HBA 2, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(C(F)(F)F)nc1)Cc1cc(F)c(F)cc1F
InChIKey: JUMMJPACZXTMNS-HIFRSBDPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.42, ALogP 3.88, HBA 4, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncccn1)Cc1cc(F)c(F)cc1F
InChIKey: DWDQEEKCGYZRIY-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.41, ALogP 2.26, HBA 5, HBD 2, PSA 84.14, QED 0.71
Compound (SMILES): O=C(CCC1CSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: VFSBGEYSEWZWLR-BBMPLOMVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 4673 nM (pChEMBL 5.329999923706055)
Descriptors: MW 505.66, ALogP 5.68, HBA 5, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: YMAKLUCZHGNMLT-CVEARBPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 2546 nM (pChEMBL 5.590000152587891)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): Cc1ccc(C)c2c1[nH]c1nc(SCC(=O)c3ccc(F)cc3)nnc12
InChIKey: DQYPWHLGJDKSCZ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 366.42, ALogP 4.24, HBA 5, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: KRQHPRIBLJFGIT-CVEARBPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): C=Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1
InChIKey: BXXXUWYBQAPFNF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 354.39, ALogP 2.83, HBA 8, HBD 2, PSA 101.13, QED 0.4
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): C=Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1
InChIKey: MHZJLCNCTVELCZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 345.81, ALogP 4.27, HBA 6, HBD 0, PSA 60.92, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIKey: WAEFMWFDIQGYNB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.49, ALogP 4.63, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1
InChIKey: CRHNKCHJUAWGHN-JXMROGBWSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.44, ALogP 5.41, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCc3ccc(F)cc3)cc2o1
InChIKey: OUGRNQUOCHWEQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 346.36, ALogP 5.18, HBA 3, HBD 0, PSA 39.44, QED 0.48
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: URYINPOXJIHSDS-PBUARHPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at rat ORL1 receptor expressed in african green monkey COS7 cells assessed as stimulation of [35S]GTPgammaS binding by radioligand receptor-binding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1939.22
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2F)o1)OCc1ccccc1
InChIKey: HKDBPJQAVBFZOS-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 344.37, ALogP 3.71, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: RDNLYOYTMRDEBY-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)ccc2c1
InChIKey: RQDMDMIVEPJOKQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.46, ALogP 6.17, HBA 4, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCCO
InChIKey: BLTLXYPXNRPQJN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.45, ALogP 4.38, HBA 6, HBD 2, PSA 80.68, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: QMIRZNGEMIBCFH-LHHJGKSTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 427.33, ALogP 6.87, HBA 3, HBD 0, PSA 35.53, QED 0.29
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(C(=O)c4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: MCWBJWOTAYKTQB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 553.62, ALogP 4.28, HBA 8, HBD 2, PSA 131.11, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2cc(Oc3ccc(CC(C)(Oc4ccccc4)C(=O)O)cc3)nc(N)n2)CC1
InChIKey: QXEQNOFQVNYCAC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 583.65, ALogP 4.29, HBA 9, HBD 2, PSA 140.34, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-DXWKFQSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COC[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: NAZBWHWYNHSOLQ-NLMMLZCASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.5, ALogP 2.86, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: BZZBCLLALATNIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.88, ALogP 3.19, HBA 6, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: ZGQXJAMXZIFYHC-VEXGUOEKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.55, ALogP 4.82, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cn4)cc3)cn12
InChIKey: VFNRUOWKNHQHFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.89, ALogP 5.49, HBA 4, HBD 1, PSA 59.29, QED 0.49
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)cn4)cc3)cn12
InChIKey: WFUOLLRAIUACIG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.43, ALogP 4.97, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIKey: CUGWLHXAPKQSFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.44, ALogP 3.16, HBA 6, HBD 5, PSA 135.96, QED 0.41
Compound (SMILES): COc1ncc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1
InChIKey: ZTDAUYAGQDTMES-NTRGXQNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.56, ALogP 3.48, HBA 5, HBD 1, PSA 75.55, QED 0.79
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1
InChIKey: OVJIHFBAXJKTRF-SSDOTTSWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.8, ALogP 3.65, HBA 4, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5cccnc5)ccc4c23)C(=O)N1
InChIKey: TYUFCPFOZWXAQL-LLVKDONJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.44, ALogP 4.06, HBA 5, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1)c1ccccc1
InChIKey: FYJDUABSMKOHTB-ZJGIAAPESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.74, ALogP 5.71, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): O=C(O)/C=C(/CCc1ccc(Cl)cc1)c1ccccc1
InChIKey: LLJYFDRQFPQGNY-QINSGFPZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activation of human PDPK1 expressed in insect cell system assessed as substrate phosphorylation by fluorescence assay
Measurement: AC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.76, ALogP 4.44, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)cn3)cn12
InChIKey: WIDCKLCQXPEKSY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 386.43, ALogP 4.97, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(C1CCC1)[C@H]1CCNC1
InChIKey: CZVBECXOXXYCQD-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.34, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JQNVCUBPURTQPQ-XDWLXSIGSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 480.64, ALogP 1.71, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIKey: CTMRNVLOBOSBEA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.46, ALogP 2.76, HBA 4, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CC1(O)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: FCHJSDYCHUGMSA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.47, ALogP 2.91, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: VYFXHSXKRHXJND-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.5, ALogP 3.56, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIKey: LAGQNGWYNLUQRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 648.86
Compound (SMILES): CN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: SKAPWNQXRANDFK-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 296.37, ALogP 2.91, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(C1CCC1)[C@H]1CCNC1
InChIKey: RVLRGNBXYBRGGM-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 336.44, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): c1ccc(N(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: VJAXFVGMNNFSQS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 291.4, ALogP 4.06, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(-c2ccccc2)cc1
InChIKey: AYZCOXNCXGKMLO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.2, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: OHXCTIQNQSSIMU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 4.32, HBA 3, HBD 2, PSA 64.35, QED 0.74
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(C[C@@H](CO)NC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIKey: AYJDIOYHPHNQIK-WNJJXGMVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.72, ALogP 3.98, HBA 7, HBD 4, PSA 124.96, QED 0.26
Compound (SMILES): Cn1cc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)cn1
InChIKey: MNHLKDOPYXSVAC-IBGZPJMESA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.54, ALogP 2.1, HBA 7, HBD 2, PSA 117.63, QED 0.54
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc(O)cc23)C(=O)N1
InChIKey: GWODBBFDCZIKBY-ZCFIWIBFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 248.31, ALogP 2.15, HBA 4, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: RCRODOVSLLRLGH-WOFUPGFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 730.87, ALogP 5.17, HBA 8, HBD 5, PSA 179.74, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)c1nc2ccccc2[nH]1
InChIKey: PVXUMWNRYYUABJ-NSGJQZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 581.72, ALogP 4.12, HBA 6, HBD 4, PSA 141.41, QED 0.22
Compound (SMILES): c1ccc(CCN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: VLCJRBGIGILJAS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 319.45, ALogP 3.97, HBA 2, HBD 2, PSA 31.06, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2nncs2)c1)NC(=O)c1ccccc1
InChIKey: AVUGRCORGNXBOQ-KRWDZBQOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.46, ALogP 2.19, HBA 6, HBD 2, PSA 107.77, QED 0.6
Compound (SMILES): COC(=O)COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: PCQUNTVDQZZICH-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.37, ALogP 2, HBA 6, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)s1
InChIKey: MFUOFOQCNPUGAP-KRWDZBQOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 465.58, ALogP 2.53, HBA 8, HBD 2, PSA 125.59, QED 0.52
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GSZRZMZTHWSNFG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 399.25, ALogP 3.52, HBA 5, HBD 1, PSA 89.26, QED 0.73
Compound (SMILES): O=C(O)/C=C\C(=O)O
InChIKey: VZCYOOQTPOCHFL-UPHRSURJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): O=C1COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc5oc(=O)[nH]c5c4)n3)cc2N1
InChIKey: HANXTWNEEIOPQW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by FRET based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.44, ALogP 4.85, HBA 5, HBD 2, PSA 97.22, QED 0.42
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCO)cc2ccccc21
InChIKey: ZPRIOTLMMDLXMI-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.65, ALogP 4.64, HBA 5, HBD 2, PSA 74.57, QED 0.47
Compound (SMILES): CCn1c(=O)n([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2c(F)cccc21
InChIKey: CTVFQEBCIXRGTI-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 361.39, ALogP 2.27, HBA 5, HBD 2, PSA 59.19, QED 0.71
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3nccs3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: GRQYMCJQVKMJAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 585.8, ALogP 8.33, HBA 7, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN(C)CCc2c[nH]c3ccccc23)CC1
InChIKey: XALYLOGPBGCSDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 526.13, ALogP 4.95, HBA 5, HBD 3, PSA 86.62, QED 0.23
Compound (SMILES): CC1COCC(C)N1S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: FLPWWXBAXVHEAF-QNGMFEMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.63, ALogP 4.18, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: XJYKGQSAARGRMU-OUOZDZGXSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 599.84, ALogP 3.84, HBA 7, HBD 1, PSA 94.96, QED 0.37
Compound (SMILES): O=C(NCCCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: OIJGKBCGOHTERP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.43, ALogP 4.42, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(Cc1cccnc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: FNEXDTNOFQXKRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.43, ALogP 3.96, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCN(c3ccccc3)CC2)cc2ccccc21
InChIKey: OTWJCQNGXQUBEK-IFBCEJQISA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 597.85, ALogP 6.08, HBA 6, HBD 1, PSA 60.82, QED 0.26
Compound (SMILES): O=C(CCC(c1ccccc1)c1ccccc1)Nc1cccnc1
InChIKey: CEQRPUYSSDGEML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 316.4, ALogP 4.63, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: XCSLJQFPTAZKDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 248.19, ALogP 1.01, HBA 5, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): O=C(O)c1nc(CCc2ccccc2)nc(O)c1O
InChIKey: OJDQPOULWGKJIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase p66/p51 heterodimer in presence of Mg2+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.25, ALogP 1.37, HBA 5, HBD 3, PSA 103.54, QED 0.77
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: Ki > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CC(C)N(C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)C(C)C
InChIKey: REOBNFLADWQZGO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.55, ALogP 4.89, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2cccnc2)c2ccc(F)cc2)cc1
InChIKey: BSODTIJQLXXISQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.49, ALogP 3.58, HBA 4, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): O=C(O)c1nc(Cc2c(Br)sc3ccc(Cl)cc23)nc(O)c1O
InChIKey: DHGDHAVRGLBZQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase p66/p51 heterodimer in presence of Mg2+
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 415.65, ALogP 3.81, HBA 6, HBD 3, PSA 103.54, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: DNQNCWYXHIIHGR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.59, ALogP 3.58, HBA 5, HBD 1, PSA 97.38, QED 0.52
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1CCNCC1
InChIKey: YBUGDJUVZUNIRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 297.79, ALogP 1.66, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ncc(C2=CC3(CCNCC3)Oc3ccccc32)cn1
InChIKey: XJMZTKMOFXBEGY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.48, ALogP 2.9, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: ANOKEIWYHCYLAM-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 280.37, ALogP 2.81, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCO)CC1
InChIKey: BGUPBAJOPHUCTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.81, ALogP 1.12, HBA 5, HBD 3, PSA 87.82, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(C)c1
InChIKey: JXKIEMQPJWXXMU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.53, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C1/C(=N\O)c2c(-c3ccc(F)cc3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: YXKZEQAWFCISFY-QLYXXIJNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.39, ALogP 4.22, HBA 5, HBD 1, PSA 71.36, QED 0.51
Compound (SMILES): COC(=O)c1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2
InChIKey: OGDKOHXZXBRMFK-PGMHBOJBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled enzyme assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 386.34, ALogP 2.2, HBA 7, HBD 1, PSA 97.66, QED 0.49
Compound (SMILES): Cc1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2
InChIKey: VCKUGLSFSKGUKF-SILNSSARSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled enzyme assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): O=C1/C(=N\O)c2c(CCc3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: CMWAKSUWKVSKDG-VYIQYICTSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 432.45, ALogP 4.2, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): COc1ccc(C(Sc2ccc(C)cc2)c2cccnc2)cc1
InChIKey: HJESHSUUGLFUSM-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in multi drug-resistant Plasmodium yoelii
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.45, ALogP 5.28, HBA 3, HBD 0, PSA 22.12, QED 0.6
Compound (SMILES): COc1ccc(C(Sc2ccc(C)cc2)c2ccccn2)cc1
InChIKey: VGFOOJYBHQGXCF-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in multi drug-resistant Plasmodium yoelii
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.45, ALogP 5.28, HBA 3, HBD 0, PSA 22.12, QED 0.6
Compound (SMILES): COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: FSLXJUDEBBIVKO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.52, ALogP 5.25, HBA 4, HBD 4, PSA 99.37, QED 0.16
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nccc(-c3ccccc3)n2)CC1
InChIKey: MVSVZIDOMNPPIB-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.5, ALogP 1.12, HBA 8, HBD 2, PSA 142.03, QED 0.55
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCNC(=O)OC)c1)C(C)C
InChIKey: ZSZRPUJYXHTOID-COPCDDAFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.66, ALogP 2.08, HBA 7, HBD 4, PSA 143.22, QED 0.27
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1c[nH]c(=O)c(Cl)c1
InChIKey: XTKKCHSZIDZKRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 478.9, ALogP 4.23, HBA 4, HBD 2, PSA 70.13, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCOCC3)n2)cc1
InChIKey: CZZCGYYJTPWNON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.41, ALogP 3.16, HBA 6, HBD 1, PSA 81.18, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCC3CCOCC3)n2)cc1
InChIKey: QARGURUVZCSLDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.44, ALogP 3.4, HBA 6, HBD 1, PSA 81.18, QED 0.81
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cccc(-c4ccccc4)n3)CC2)c1
InChIKey: CBOXAYUNPHLTRB-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 486.57, ALogP 3.37, HBA 5, HBD 2, PSA 102.84, QED 0.51
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(C)C)S(=O)(=O)c1ccc(OC)c(OCCCOC)c1
InChIKey: HKGJUUIKGOANAU-HJNYFJLDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.72, ALogP 2.14, HBA 8, HBD 3, PSA 140.42, QED 0.24
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1c1cccnc1
InChIKey: SRXKNIWFNXRRCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 497.57, ALogP 5.4, HBA 4, HBD 1, PSA 53.4, QED 0.51
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1Cc1cccnc1
InChIKey: MINVVCXPGANHIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 511.59, ALogP 5.27, HBA 4, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(OCC(F)(F)F)nc(NC3CCCCC3)n2)cc1
InChIKey: DRPHXFXXVMZXSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.46, ALogP 4.23, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): Cc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(NC2CCCCC2)n1
InChIKey: NTVJZYVURSEDAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.47, ALogP 3.6, HBA 5, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): Cc1cnc(NC2CCCCC2)nc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: KDARJRDZANDUKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 3.6, HBA 5, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C)c2)cc1)C(=O)O
InChIKey: RVWOTZLCSHAAGT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): COCCCOc1cc(CN(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: GKGIFKZUIBKKDS-HJOGWXRNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 552.76, ALogP 2.3, HBA 8, HBD 4, PSA 149.37, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(CCC(=O)Nc1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)CCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: ABXPXXXDZPDMFT-BIKMQQNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 755.94, ALogP 5.44, HBA 7, HBD 5, PSA 174.01, QED 0.1
Compound (SMILES): CCCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: DWFWDPNNLDYHBH-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 538.65, ALogP 3.96, HBA 6, HBD 2, PSA 129.14, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC)cc(-c3ccccc3)n2)CC1
InChIKey: DQFLHAWZQBWZJA-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 498.54, ALogP 2.02, HBA 7, HBD 2, PSA 138.37, QED 0.54
Compound (SMILES): CC(=O)NC1CCN(C(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1
InChIKey: IWQLUWIJBUWZLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 477.53, ALogP 3.38, HBA 4, HBD 2, PSA 69.61, QED 0.69
Compound (SMILES): Cc1ccc(Oc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZKEXYAFRYOEKTR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 408.4, ALogP 4.67, HBA 5, HBD 0, PSA 69.15, QED 0.63
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2C(C)C)cc1)C(=O)O
InChIKey: ITNPHPQZKZCHCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.58, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): Fc1ccc(F)c(C2CCc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: ZSAYGLNSJWSCPU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.29, ALogP 2.14, HBA 4, HBD 2, PSA 83.14, QED 0.76