lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)Nc1ccc(C(=O)CCN(C)C)cc1
InChIKey: PNOZNEPJQOUPFH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 290.41, ALogP 3.34, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-WEAPTXNRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CCOC)c3)cc2c2c1ncn2C
InChIKey: HLIYWFVKEYJMNH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.46, ALogP 2.81, HBA 6, HBD 3, PSA 96.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: KPYXPLTZRLPUAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1
InChIKey: GEKSWNZJJBVMRC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 366.89, ALogP 3.3, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): OB(O)/C=C/c1ccccc1
InChIKey: VKIJXFIYBAYHOE-VOTSOKGWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 147.97
Compound (SMILES): C=CCO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIKey: UTTGOPDOLTYVJB-CWZPEEBUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by Gal4 transactivation assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 556.7, ALogP 6.24, HBA 6, HBD 1, PSA 80.59, QED 0.11
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3cccnc23)ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIKey: UCLYABWWJWNQNB-NEAWWFDSSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.47, ALogP 4.11, HBA 4, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HMYBAZWTOQSPCY-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1Cl
InChIKey: BISSFXQSGRUBON-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.33, ALogP 3.96, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1Cl
InChIKey: FZQKLCODLKAOGJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.47, ALogP 4.49, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C2CC2)cc1
InChIKey: AZWLMRQUHSNCQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.42, ALogP 6.16, HBA 4, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc([N+](=O)[O-])ccc4n2)CC1)O3
InChIKey: KRIGTODSZRNOTC-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 471.52, ALogP 3.96, HBA 8, HBD 0, PSA 93.86, QED 0.33
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)ccc1C(=O)Nc1cccc2cccnc12
InChIKey: ALLIBFSANMMTDT-NEAWWFDSSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.47, ALogP 4.11, HBA 4, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: RMHOFEFHGRLHFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-c2ccc(C3CC3)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: BGVFLXMEMBTJLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.39, ALogP 5.85, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1OC1CCCC1
InChIKey: KSBWTRHMRPGQHS-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.5, ALogP 4.77, HBA 7, HBD 0, PSA 61.53, QED 0.59
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(-c3ccco3)c2=O)cc1
InChIKey: OMYSRCLBSSXZDE-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 399.41, ALogP -0.06, HBA 9, HBD 4, PSA 153.19, QED 0.23
Compound (SMILES): CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: QGWBVZWPJNPMJP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.27, ALogP 4.16, HBA 6, HBD 0, PSA 70.63, QED 0.66
Compound (SMILES): CCC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: ZQHAGKUWVXLULH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.3, ALogP 4.55, HBA 6, HBD 0, PSA 70.63, QED 0.61
Compound (SMILES): C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-ZETCQYMHSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human TOP2A assessed as reduction in relaxation of supercoiled DNA using kDNA as substrate incubated for 30 min
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1OCC1CC1
InChIKey: OLSGYUAYCYUJLY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.48, ALogP 5.12, HBA 7, HBD 0, PSA 61.53, QED 0.51
Compound (SMILES): CCCCCCOc1cc(C)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(C)c1
InChIKey: VTRRDNGOZAXJBG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.63, ALogP 3.8, HBA 5, HBD 0, PSA 66.92, QED 0.37
Compound (SMILES): NCCCC(=O)NCC(=O)O
InChIKey: FDEOGFDSMRBYGC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat NR1/NR2A receptor expressed in Xenopus oocytes assessed as inhibition of glycine-induced electrophysiological response
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 160.17, ALogP -1.07, HBA 3, HBD 3, PSA 92.42, QED 0.48
Compound (SMILES): O=C(O)CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1
InChIKey: MRMPTTXBWQBPKX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 319.45, ALogP 3.35, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: PJVZVXZGMSGYOI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.31, ALogP 5.15, HBA 5, HBD 0, PSA 57.74, QED 0.57
Compound (SMILES): Cc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1
InChIKey: DNDBJRRKSXYKML-LCYFTJDESA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in isomero-hydrolase activity using all-trans-[3H]-retinol by normal phase HPLC with flow scintillation analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 191.27, ALogP 2.72, HBA 1, HBD 0, PSA 26.07, QED 0.29
Compound (SMILES): N=C(N)NCCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: SWSGLVRGFZXJIT-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.44, ALogP 0.44, HBA 9, HBD 4, PSA 173.96, QED 0.12
Compound (SMILES): CCCOc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIKey: AKTFAMMOPZKRNY-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 520.42, ALogP 2.49, HBA 8, HBD 4, PSA 140.05, QED 0.17
Compound (SMILES): O=C(CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCCC1)NC1CC1
InChIKey: YTDAHFUMTFWALA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.55, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(Cl)cc1COc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1
InChIKey: YRKKEBHUBAIMEB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 525.36, ALogP 8.87, HBA 3, HBD 0, PSA 35.01, QED 0.23
Compound (SMILES): N=C(NCc1ccc(Cl)c(Cl)c1)SCCCc1c[nH]cn1
InChIKey: CIIDBUDXODMZQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonistic activity at histamine H4 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 343.28, ALogP 4.11, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(S(C)(=O)=O)c1
InChIKey: BNEWKCQMHNLUAC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.5, ALogP 3.18, HBA 5, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CCOCC2)c(Cl)c1
InChIKey: QEIBGAYGXNALFP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.4, ALogP 5.57, HBA 4, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): CCCN(CCC)C(=O)c1cc(CCO)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: HYIFLHYYKUNIJV-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 611.73, ALogP 4.26, HBA 6, HBD 4, PSA 111.13, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(C)NC(C)=O)c1
InChIKey: UGBSEOTXZMYIEQ-FEYGOSSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 652.78, ALogP 4.92, HBA 6, HBD 4, PSA 120, QED 0.16
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: BEBBWNXNDVSPEC-UPRFYVTDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 684.78, ALogP 5.88, HBA 7, HBD 4, PSA 121.28, QED 0.05
Compound (SMILES): CO/N=C(/C)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: DMNRRHNNMFCWGH-UILNDYLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 676.74, ALogP 5.47, HBA 7, HBD 4, PSA 121.28, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIKey: VLVGQOXLFOCCMK-STEAMIEHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.4, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCOC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: UQHVRVYGEAIGAH-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.53, ALogP 3.76, HBA 8, HBD 1, PSA 103.82, QED 0.57
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(C(F)(F)F)c1
InChIKey: LNLYLRUNDXDYHW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 345.41, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1[N+](=O)[O-]
InChIKey: SQAQWRILRQJLJZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.41, ALogP 3.69, HBA 5, HBD 0, PSA 72.68, QED 0.27
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CCNC(=O)C2)c(Cl)c1
InChIKey: DPNLMDGLWTZCNU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.4, ALogP 4.67, HBA 4, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1
InChIKey: HCWMJBYRQCDHLK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.54, ALogP 5.21, HBA 5, HBD 0, PSA 57.69, QED 0.23
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: MLQVWTFEORRPFZ-RQKIFUPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 630.71, ALogP 3.59, HBA 8, HBD 4, PSA 140.56, QED 0.14
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1
InChIKey: WMDLKMJFPVHZPM-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 547.62, ALogP 2.86, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ZQTQPFMZEBWHLQ-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.39, ALogP 3.39, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: LYVMHNNDJFSBDO-BFBYKYGFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 694.8, ALogP 4.8, HBA 8, HBD 3, PSA 129.56, QED 0.11
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N/OCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIKey: WOHASPTUMGHGNJ-ULSMIBBESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 722.86, ALogP 5.96, HBA 8, HBD 3, PSA 129.56, QED 0.09
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Sc2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: ZJTTUPATNKQEFG-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 675.84, ALogP 6.88, HBA 6, HBD 3, PSA 90.9, QED 0.11
Compound (SMILES): Cn1ccc2cccc(CNc3cccc(-c4c(Cc5ccccc5)nnc5c(Cl)cccc45)c3)c21
InChIKey: RXAWOIWCWMZXHF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 489.02, ALogP 7.64, HBA 4, HBD 1, PSA 42.74, QED 0.26
Compound (SMILES): Cn1ccc2cccc(CNc3cccc(-c4c(-c5ccccc5)nnc5c(Cl)cccc45)c3)c21
InChIKey: DFDLNHGSXIIXAJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475, ALogP 7.72, HBA 4, HBD 1, PSA 42.74, QED 0.28
Compound (SMILES): Cn1ccc2cccc(CNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: IDEFAXMSWQNUAX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 521.59, ALogP 8.62, HBA 3, HBD 1, PSA 29.85, QED 0.24
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1
InChIKey: LZKWIVVYYCOOGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 414.96, ALogP 2.7, HBA 5, HBD 1, PSA 83.55, QED 0.47
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCCC2)cc1
InChIKey: OFRSNDSJZBJMQZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 303.45, ALogP 4.31, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIKey: QQRXGXBWHQIHNH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YGWSIAKZEDQVBU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 348.41, ALogP 3.19, HBA 7, HBD 2, PSA 114.91, QED 0.55
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: IYAFDRKTMVINNA-IXPVHAAZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 487.69, ALogP 1.95, HBA 8, HBD 3, PSA 105.32, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: YXKFALZVRFVXFA-QHHAFSJGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 338.36, ALogP 2.66, HBA 4, HBD 5, PSA 105.58, QED 0.36
Compound (SMILES): CN(C)C[C@@H]1CCC[C@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: RXJIAQGHWRMBEZ-UONOGXRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CN(C)C[C@H]1CCC[C@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: RXJIAQGHWRMBEZ-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CN(CCCCn1c(=O)oc2ccccc21)Cc1ccccc1
InChIKey: JDXSRQPAGOUKHA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 310.4, ALogP 3.51, HBA 4, HBD 0, PSA 38.38, QED 0.63
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(F)cc(Cl)c1
InChIKey: DEPZVFJRGVKNJM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 359.83, ALogP 3.74, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2sccc2c1
InChIKey: RXPBJKRWQYAHSE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.49, ALogP 4.16, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1csc2ccccc12
InChIKey: ZVQVWCQOAHBIGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.49, ALogP 4.16, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)Nc1ccc(F)c(Cl)c1
InChIKey: MTLUTKFGVHXHOH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.7, ALogP 2.85, HBA 4, HBD 4, PSA 98.66, QED 0.68
Compound (SMILES): Cn1cc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)nn1
InChIKey: UQNGYUIYLKHANY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.47, ALogP 0.9, HBA 9, HBD 2, PSA 118.17, QED 0.6
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cscc1-c1ccccn1
InChIKey: KWAFUBLIEZQFJO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.51, ALogP 4.07, HBA 4, HBD 0, PSA 39.68, QED 0.66
Compound (SMILES): NCC1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1
InChIKey: YBRZCAKSBYWZTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.37, ALogP 1.79, HBA 5, HBD 2, PSA 80.06, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: MDJHAUJWZAZVCW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 308.43, ALogP 3.22, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: XFHBIVGPLRBAGI-CYBMUJFWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.39, ALogP 1.41, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: IVPNFBSJVQIJTD-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.52, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: ZQZJCYDPADMMDT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 > 9999 nM (pChEMBL 5)
Descriptors: MW 515.54, ALogP 3.75, HBA 7, HBD 3, PSA 117.62, QED 0.4
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3SC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: XCNJIEUIDFBRCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 16120 nM (pChEMBL 4.789999961853027)
Descriptors: MW 409.53, ALogP 4.85, HBA 4, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2CCc2ccccc2)cc1
InChIKey: SQDQYYZHLUAFFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 15910 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.56, ALogP 4.58, HBA 4, HBD 0, PSA 54.45, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-c2nnn[nH]2)cc1
InChIKey: PUPPQMKIIHTAGP-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 470.45, ALogP 2.92, HBA 6, HBD 1, PSA 95.08, QED 0.59
Compound (SMILES): C=CCC1=C[C@@]2(OC)C(=O)[C@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2C)[C@H]1O
InChIKey: XLIOFFLNGANYEP-RDKBRGHYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 402.44, ALogP 2.37, HBA 7, HBD 1, PSA 83.45, QED 0.73
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(Cl)c1
InChIKey: AZORJLGCYRQCSX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.82, ALogP 3.86, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: IKZIGILJXHWDKK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.92, ALogP 4.29, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): O=C(NC(=O)c1ccccc1O)NC1c2ccccc2-c2ccccc21
InChIKey: CIXSOAMAZPDQPS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.6, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: TZJALUIVHRYQQB-XLRXWWTNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 676.67, ALogP 0.07, HBA 15, HBD 8, PSA 238.2, QED 0.14
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3ccc(F)c(C#N)c3)C2=O)CC1
InChIKey: SDVCLZNNONYWDK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.45, ALogP 1.97, HBA 4, HBD 0, PSA 53.82, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(F)(F)F)cc1NC2c1c(F)cccc1Cl
InChIKey: ADQKSEQIPVZSDL-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.85, ALogP 6.72, HBA 3, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c(Cl)c2)C[C@H](C)O1
InChIKey: VKWWQEMYALMTST-ZACQAIPSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 550.02, ALogP 5.01, HBA 5, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccc(O)cc1NC2c1c(F)cccc1Cl
InChIKey: ZHMYZPDUSHHVEE-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.85, ALogP 5.41, HBA 4, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(N)=O)cc1NC2c1c(F)cccc1Cl
InChIKey: YOMGROXRPCRAMN-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.88, ALogP 4.8, HBA 4, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1O
InChIKey: BMJHAAZDURGGSC-TZIWHRDSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): Cc1cc2ccc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc2[nH]1
InChIKey: PHERLGLGAYMWEV-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.53, ALogP 2.32, HBA 4, HBD 3, PSA 116.62, QED 0.39
Compound (SMILES): N#C/N=C(\Nc1ccc2occc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: YDPOCGAZSGSZFU-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.49, ALogP 2.27, HBA 5, HBD 2, PSA 113.97, QED 0.44
Compound (SMILES): CCc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: PKAQDIRPZRMGPI-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 15538 nM (pChEMBL 4.809999942779541)
Descriptors: MW 450.54, ALogP 2.84, HBA 5, HBD 2, PSA 113.97, QED 0.41
Compound (SMILES): CC(C)Cc1cc2[nH]c(=O)c3ccccc3n2n1
InChIKey: YPOMLXQCDRSOJV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 241.29, ALogP 2.37, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5cc(=O)c6cc(C)ccc6o5)cc4)cc3)cc(=O)c2c1
InChIKey: MJRMGLJQJOXSDU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of MRP1-mediated doxorubicin-resistance in human 2008/MRP1 cells assessed as reduction of doxorubicin IC50 percent by half
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 706.79, ALogP 7.37, HBA 10, HBD 0, PSA 115.8, QED 0.08
Compound (SMILES): COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1O
InChIKey: XGTBMCGGGJLOPS-RBBKRZOGSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): CCCc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1
InChIKey: KDJCTKGNXNMZPH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 3.8, HBA 3, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)C(c1ccccc1)c1ccccn1
InChIKey: BNJXSFJMBRDNIJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 511.03, ALogP 5.47, HBA 4, HBD 1, PSA 65.54, QED 0.37
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c(Cl)c1
InChIKey: PBUJJYXSAFWNJJ-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.91, ALogP 4.8, HBA 4, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)c1cc[n+]([O-])c(-c2ccccc2Cl)c1N
InChIKey: XCSIIGXERHHQDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 354.79, ALogP 3.46, HBA 4, HBD 1, PSA 79.26, QED 0.44
Compound (SMILES): Nc1c(C(=O)c2ccccc2C(F)(F)F)cc[n+]([O-])c1-c1ccccc1Cl
InChIKey: CGPHQIJTJVNKGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 392.76, ALogP 4.47, HBA 3, HBD 1, PSA 70.03, QED 0.41
Compound (SMILES): COc1c(O)cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc1O
InChIKey: BXDRTHBTGNNTEW-LEWJYISDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): O=C(O)c1cc(NCc2ccccc2)[nH]n1
InChIKey: VZEACCMDIGEZNI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 217.23, ALogP 1.72, HBA 3, HBD 3, PSA 78.01, QED 0.73
Compound (SMILES): Cc1cc2c(F)c(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: DFGPFWAKSBDDFK-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 2728 nM (pChEMBL 5.559999942779541)
Descriptors: MW 454.51, ALogP 2.72, HBA 5, HBD 2, PSA 113.97, QED 0.42
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc(Cl)c2o1
InChIKey: ZZHYPLWGYBAHCD-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.96, ALogP 3.24, HBA 5, HBD 2, PSA 113.97, QED 0.4
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)nn2c2ccccc12
InChIKey: KKFRQCHCLNJPBL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.73, ALogP 3.5, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Br)cc3)nn2c2ccccc12
InChIKey: WUYILTMQXNFROG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.18, ALogP 3.61, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C(C)C)CC1=O)N2
InChIKey: OHHVXMPBSWCHPU-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 398.91, ALogP 6.26, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CCCC1=O)N2
InChIKey: FVLQKDWADPKZFA-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.83, ALogP 5.37, HBA 3, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)c(O)c1
InChIKey: DODLFMXUTHHGIM-NRFANRHFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 436.5, ALogP 5.51, HBA 6, HBD 2, PSA 85.22, QED 0.62
Compound (SMILES): COc1cc(NC(=O)C(C)(C)c2ccccc2)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIKey: DYGVQJYHEKCMJV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.57, ALogP 4.57, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccc(Cl)c1
InChIKey: VWUMYSGUWCZVAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.75, ALogP 3.73, HBA 3, HBD 1, PSA 70.03, QED 0.44
Compound (SMILES): O=C(O)c1cc(N(CCc2ccccc2)CCc2ccccc2)[nH]n1
InChIKey: MGKKDEWPHZLIHV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 335.41, ALogP 3.4, HBA 3, HBD 2, PSA 69.22, QED 0.66
Compound (SMILES): COc1cc(N/C(=N\C#N)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc2cc(C)oc12
InChIKey: KFVFDYSVELQTJF-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 14818 nM (pChEMBL 4.829999923706055)
Descriptors: MW 466.54, ALogP 2.59, HBA 6, HBD 2, PSA 123.2, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(c3ccco3)CC1=O)N2
InChIKey: GNGGHMGWVRDRIC-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.89, ALogP 6.36, HBA 4, HBD 2, PSA 54.27, QED 0.5
Compound (SMILES): COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1.Cl
InChIKey: INSLEXDINMBLIJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.01, ALogP 4.62, HBA 5, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1SC(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIKey: RJHHBWPHDDZAHU-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.55, ALogP 7.36, HBA 4, HBD 2, PSA 41.13, QED 0.46