lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(C(=O)C(F)(F)F)co1
InChIKey: FUTOJBWXHHVYGB-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.34, ALogP 4.8, HBA 4, HBD 0, PSA 60.17, QED 0.48
Compound (SMILES): COC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: CRHSFDPXTRFSMK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.37, ALogP 3.84, HBA 5, HBD 0, PSA 69.4, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)co1
InChIKey: TYMJNKSRBQAFFG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2cccnc2)co1
InChIKey: PRLDLKQCFZXJIU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1O
InChIKey: AEICYOGNGQXPJB-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCc1ccccc1
InChIKey: OJYRRPROJHHDIB-GPRMDNKHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.61, ALogP 6.07, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccccc1
InChIKey: BFHZIJQQMQWEIY-VQMWNABPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 423.64, ALogP 6.46, HBA 2, HBD 2, PSA 49.33, QED 0.22
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCc1ccccc1
InChIKey: DFLULNJNYNQBPP-YGMZKKJISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.67, ALogP 6.85, HBA 2, HBD 2, PSA 49.33, QED 0.19
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc2ccccc12
InChIKey: OSSYCBWLWGBDNV-VHVGVXPPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 678.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.7, ALogP 7.62, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: OTMOUPHCTWPNSL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.52, ALogP 4.6, HBA 5, HBD 0, PSA 57.65, QED 0.56
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
InChIKey: ZOCLVGHDXBVATF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant HQ5-Halo-tagged KDM4A tudor domain (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 589.21, ALogP 5.55, HBA 4, HBD 1, PSA 65.46, QED 0.28
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(CC)c1
InChIKey: MIHWNDZQGFGAGU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Antagonist activity at rat TAAR1 expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.42, ALogP 6.16, HBA 4, HBD 1, PSA 51.47, QED 0.19
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCN(CC)CC)c(I)c1
InChIKey: DKWLFFXBYKTKRM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Antagonist activity at rat TAAR1 expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.42, ALogP 6.33, HBA 4, HBD 0, PSA 42.68, QED 0.22
Compound (SMILES): c1ccc(CCCOCCCN2CCc3ccccc3C2)cc1
InChIKey: DVQVPXDBTRCKQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 309.45, ALogP 4.08, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCC1CCN(CCCOCCCc2ccccc2)CC1
InChIKey: STTDWMNBHHXZBO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 303.49, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCCCC1CCN(CCCOCCCc2ccccc2)CC1
InChIKey: OFZZAFXTRYWAHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 317.52, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): c1ccc(CCCOCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: XBQBYNHFYXHMHB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 351.53, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): c1ccc(CCCOCCCN2CCC3CCCCC3C2)cc1
InChIKey: GORIVPRCNIUNIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 315.5, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Clc1cccc(OCCN2CCC(N3CCCCC3)CC2)c1
InChIKey: WAJYSTRYZLFXJI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 322.88, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChIKey: UQLLWWBDSUHNEB-CZUORRHYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.47, ALogP 0.48, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): CC(C)(C)C1CCC(N/C(=N/C2CCCCC2)SCC2=CSC3=NCCN23)CC1
InChIKey: ARVJDGCNDRWPJH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 434.72, ALogP 5.86, HBA 5, HBD 1, PSA 39.99, QED 0.44
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)Nc2ccccc2)N2CCN=C2S1
InChIKey: PGFFWCPMVXCSCM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.56, ALogP 4.78, HBA 5, HBD 1, PSA 39.99, QED 0.61
Compound (SMILES): c1ccc(CN/C(=N/C2CCCCC2)SCC2CSC3=NCCN32)cc1
InChIKey: CPWWACHCEOQBSF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.61, ALogP 3.99, HBA 5, HBD 1, PSA 39.99, QED 0.61
Compound (SMILES): c1ccc(CS/C(=N\C2CCCCC2)NC2CCCCC2)cc1
InChIKey: AKWYUXGJLWSOTO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.54, ALogP 5.53, HBA 2, HBD 1, PSA 24.39, QED 0.58
Compound (SMILES): C/N=c1/scc(CS/C(=N\C2CCCCC2)NC2CCCCC2)n1C
InChIKey: KLLMZMYFAATCQU-FMQUCBEESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.63, ALogP 4.46, HBA 5, HBD 1, PSA 41.68, QED 0.62
Compound (SMILES): CNc1nc(N2C[C@H]3CNC[C@H]3C2)nc2ccc(Cl)cc12
InChIKey: GXTUHLSDMPMQEQ-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.8, ALogP 1.98, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CNc1nc(NCCC2CCN(C)C2)nc2ccc(Cl)cc12
InChIKey: OICQCECVOFFRAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 319.84, ALogP 3.08, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CNc1nc(NCC2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: ZUSULNBHLDTPOS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.84, ALogP 3.08, HBA 5, HBD 2, PSA 53.08, QED 0.91
Compound (SMILES): CNc1nc(NCC2CCN(C)C2)nc2ccc(Cl)cc12
InChIKey: WHDUNKYGGPSGFZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 305.81, ALogP 2.69, HBA 5, HBD 2, PSA 53.08, QED 0.91
Compound (SMILES): CNc1nc(N2CCCC2CN2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: WCLMWQNKAQWYQD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.92, ALogP 2.54, HBA 6, HBD 1, PSA 47.53, QED 0.89
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)NCc1ccccc1
InChIKey: ZDHIWGZGBDRYPJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.6, ALogP 4.09, HBA 3, HBD 3, PSA 90.54, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N1CCCC1
InChIKey: GTPNZNKIKMWUIS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.57, ALogP 3.4, HBA 3, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N1CCCCC1
InChIKey: KJTNFYNMFKXQQM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.59, ALogP 3.79, HBA 3, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccncc2)co1
InChIKey: BOPKKKHUCAPEJT-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccccc2)co1
InChIKey: XOLGPHAVLXMSGU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.43, ALogP 5.72, HBA 3, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): O=C(O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: UJGLCAJZAMDFHN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): NC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: ZOLDFPZCQMAAPD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 300.36, ALogP 3.15, HBA 4, HBD 1, PSA 86.19, QED 0.57
Compound (SMILES): CNC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: ZSWXYDHKXMUUMO-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 3.41, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CN(C)C(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: GKQXYZDHXNBGLV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.41, ALogP 3.75, HBA 4, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FPJNRBDCZVCRQL-TZJDECCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.75, ALogP 8.25, HBA 1, HBD 1, PSA 20.23, QED 0.41
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1O
InChIKey: LIPWVXLUWLNIBY-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.23, ALogP 4.68, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(F)c1
InChIKey: BPFKKKXJXMTOMR-OGKKXEKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.63, ALogP 6.6, HBA 2, HBD 2, PSA 49.33, QED 0.21
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(Cl)c1
InChIKey: NYGSZBQKYORCFH-OGKKXEKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.09, ALogP 7.12, HBA 2, HBD 2, PSA 49.33, QED 0.19
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(Br)c1
InChIKey: LILQMGNCWFPCNA-OGKKXEKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 502.54, ALogP 7.22, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(I)c1
InChIKey: YQYRGGAQSXGSIT-OGKKXEKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 533.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 549.54, ALogP 7.07, HBA 2, HBD 2, PSA 49.33, QED 0.12
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCN(CC)CC)cc1
InChIKey: PNZXBMCTFUFPLR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Antagonist activity at rat TAAR1 expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.53, ALogP 5.73, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1
InChIKey: VXOKDLACQICQFA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Antagonist activity at rat TAAR1 expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 617.26, ALogP 6.2, HBA 4, HBD 1, PSA 51.47, QED 0.17
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCNCC)c(I)c1
InChIKey: CFVCYTDXVQNGLP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Antagonist activity at rat TAAR1 expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 491.37, ALogP 5.6, HBA 4, HBD 1, PSA 51.47, QED 0.23
Compound (SMILES): COc1cccc(OCCN2CCC(N3CCCCC3)CC2)c1
InChIKey: QKZVONCDFPKLFN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 318.46, ALogP 3.02, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): COc1cccc(OCCCN2CCC(N3CCCCC3)CC2)c1
InChIKey: HYUNVDPQMVUSNT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.49, ALogP 3.41, HBA 4, HBD 0, PSA 24.94, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(OCCN2CCC(N3CCCCC3)CC2)c1
InChIKey: YSQWZPCQSYIAQU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 356.43, ALogP 4.03, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Cc1ccc(OCCN2CCC(N3CCCCC3)CC2)cc1
InChIKey: KTMFRXQWINHOMR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.46, ALogP 3.32, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Clc1ccc(OCCN2CCC(N3CCCCC3)CC2)cc1
InChIKey: MMOWVIUTZILZDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 322.88, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): Clc1ccc(OCCCN2CCC(N3CCCCC3)CC2)cc1
InChIKey: JWKNEQZAJBYDST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 336.91, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChIKey: DYAIAHUQIPBDIP-AXAPSJFSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 542.58, ALogP -0.92, HBA 12, HBD 4, PSA 204.91, QED 0.17
Compound (SMILES): c1ccc2c(c1)nc1scc(CS/C(=N\C3CCCCC3)NC3CCCCC3)n12
InChIKey: DZBSPIWZRFQKFV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.65, ALogP 6.39, HBA 5, HBD 1, PSA 41.69, QED 0.39
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCCN=C2S1
InChIKey: UHRQNTXKNDYFNS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 392.64, ALogP 4.98, HBA 5, HBD 1, PSA 39.99, QED 0.54
Compound (SMILES): CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1
InChIKey: OOSUDWRRWZVFEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.67, ALogP 5.37, HBA 5, HBD 1, PSA 39.99, QED 0.5
Compound (SMILES): CC1(C)CN2C(CS/C(=N\C3CCCCCC3)NC3CCCCCC3)=CSC2=N1
InChIKey: DLOQISQLMPKGHJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 434.72, ALogP 6.15, HBA 5, HBD 1, PSA 39.99, QED 0.33
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)O
InChIKey: YIXBPIQPOZUWCG-QFIPXVFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.52, ALogP 3.74, HBA 3, HBD 2, PSA 89.95, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C
InChIKey: YFBRQSWKVGWEKQ-QHCPKHFHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.55, ALogP 3.83, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)OC(C)C
InChIKey: XPYZEKLMZUVSPK-VWLOTQADSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 477.61, ALogP 4.6, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIKey: HCTXLNBEEGORFZ-VWLOTQADSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.63, ALogP 4.99, HBA 4, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccccc1
InChIKey: LIZDBEGZOXTKPD-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human sFRP1 expressed in human U2OS assessed as luciferase activity by TCF-luciferase reporter gene assay
Measurement: EC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 415.54, ALogP 3.35, HBA 4, HBD 1, PSA 80.31, QED 0.64
Compound (SMILES): N#Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: IGDLMZPDBOKHRJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(C(F)(F)F)co1
InChIKey: NLMTVNHTMJTYAC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 325.33, ALogP 5.07, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): COc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: PLTPISAOEFIJFK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 4.06, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): CC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: YLVGVXYZOJMUNJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 299.37, ALogP 4.25, HBA 4, HBD 0, PSA 60.17, QED 0.51
Compound (SMILES): Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCNc2nc3ccccc3[n+]([O-])n2)c2ccccc21
InChIKey: NYXSHUBZGVSBBX-QHCPKHFHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine 2,3-dioxygenase in aerobic condition
Measurement: Ki = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 547.66, ALogP 3.59, HBA 8, HBD 3, PSA 137.11, QED 0.15
Compound (SMILES): Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCNc2nc3ccccc3[n+]([O-])n2)c2ccccc21
InChIKey: MDYSVIONVKIWLD-QFIPXVFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine 2,3-dioxygenase in aerobic condition
Measurement: Ki = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 533.63, ALogP 3.2, HBA 8, HBD 3, PSA 137.11, QED 0.16
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(C(F)(F)F)c1
InChIKey: HEBXAVJSEPQNGG-OGKKXEKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 284.1 nM (pChEMBL 6.550000190734863)
Descriptors: MW 491.64, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): Cc1cccc(CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)c1
InChIKey: GGPCEFMLVNTWLQ-UWIPZTJSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 344.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 437.67, ALogP 6.77, HBA 2, HBD 2, PSA 49.33, QED 0.21
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccccc1Br
InChIKey: LYLGWTSICZBWHJ-OGKKXEKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.54, ALogP 7.22, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccc(Br)cc1
InChIKey: MDTOURAAHIQPDV-OGKKXEKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.54, ALogP 7.22, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(Cl)cc1
InChIKey: PAYUZNASXZTNFC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.76, ALogP 3.77, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCC(N3CCCCC3)CC2)cc1
InChIKey: IMNMJGPBEDHBCW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 358.57, ALogP 4.7, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): CSC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIKey: CEGIKIXYDFDYDN-RXDXJJGDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to wild type human PNP
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 296.35, ALogP -0.65, HBA 6, HBD 5, PSA 114.03, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: RILVLBFFRDXSEY-JMGFVUJMSA-N
Target: S-methyl-5'-thioinosine phosphorylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 /JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HZK1
Assay: Inhibition Assay: Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM phosphate, pH 7.4, 2 mM MTI, 5 mM DTT, 0.5 unit of xanthine oxidase and variable inhibitor concentration. Inhibitors were present at >10 times the enzyme concentration. Assays for MTA inhibition used 200 μM MTI. Controls having no enzyme and no inhibitor were included in all of the inhibition assays. Slow-onset inhibitors display a second phase of tighter binding after reaching a thermodynamic equilibrium with the enzyme. The equilibrium constant for the second binding phase is indicated as Ki*.
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 358.42, ALogP 0.78, HBA 6, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIKey: DBPWKRQKYPFTJB-ZJUUUORDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to wild type human PNP
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 294.38, ALogP 0.41, HBA 5, HBD 3, PSA 85.01, QED 0.76
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-UEKVPHQBSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake (pH6.0) in Caco-2 cells
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChIKey: UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing HeLa cells
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.43, ALogP -0.05, HBA 8, HBD 4, PSA 162.92, QED 0.37
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: CYEIOVYZTVJICS-SZPZYZBQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 501.65, ALogP 4.79, HBA 5, HBD 2, PSA 60.5, QED 0.51
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: WYRVEQKOBORSQY-OYRHEFFESA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.62, ALogP 4.04, HBA 4, HBD 2, PSA 47.61, QED 0.67
Compound (SMILES): C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1
InChIKey: JQZZNHXEISJTIM-FQEVSTJZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.59, ALogP 3.66, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: KGOGIJXNFVIMTA-FQEVSTJZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.59, ALogP 3.66, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1Cc1ccccc1
InChIKey: RRKVXVLDSGQSKX-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.43, ALogP 3.97, HBA 4, HBD 1, PSA 76.11, QED 0.9
Compound (SMILES): CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1ccccc1)C2
InChIKey: XPUAIYQLZQFQRL-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 280.33, ALogP 2.75, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: WSGGTOJSAKUDAJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 537.67, ALogP 3.16, HBA 8, HBD 2, PSA 95.39, QED 0.37
Compound (SMILES): CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O
InChIKey: NUEBFASKVIDNSK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 524.63, ALogP 3.25, HBA 8, HBD 2, PSA 101.38, QED 0.38
Compound (SMILES): CCNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: XNGDGDIHSVOJPB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 551.7, ALogP 3.55, HBA 8, HBD 2, PSA 95.39, QED 0.35
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc4c(=O)c(C(=O)NCCO)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: NYRGPQZCWOMVAX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 567.69, ALogP 2.52, HBA 9, HBD 3, PSA 115.62, QED 0.28
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: IUQURQCHOSRPJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by fluorescence polarization competition immunoassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 553.67, ALogP 3.09, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): CCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: RVVFBXLOAFQRJD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 567.69, ALogP 3.48, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): CC(C)ONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: CAJUBLZQZMWVKS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 581.72, ALogP 3.87, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): Nc1nc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
InChIKey: KBIDJCVAURJXFG-PVEDRDFWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity of compound against human purine nucleoside phosphorylase (PNP)
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 281.27, ALogP -2.44, HBA 7, HBD 7, PSA 160.28, QED 0.32
Compound (SMILES): O=c1[nH]cnc2c([C@H]3N[C@@H](CO)[C@H](O)[C@@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-LBHYJYKWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@@H](CO)[C@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-DTWKUNHWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIKey: QWQFZBYPJOEIMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 522.62, ALogP 4.97, HBA 8, HBD 2, PSA 109.84, QED 0.42
Compound (SMILES): COc1cc2ncnc(-c3c[nH]c4cc(F)c(C)cc34)c2cc1OC
InChIKey: QDHLJTKZOXNREZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase activity
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 337.35, ALogP 4.24, HBA 4, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COCCOc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OCCOC
InChIKey: RCJMJDAEVZYXLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase activity
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 445.88, ALogP 4.62, HBA 6, HBD 1, PSA 78.49, QED 0.38
Compound (SMILES): COc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OCCCN1CCOCC1
InChIKey: HXKNWYUOIAOBMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase activity
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.93, ALogP 4.68, HBA 6, HBD 1, PSA 72.5, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2C)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: VDFZHWLACAIFML-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.48, ALogP 5.34, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)c2cccc(C)c2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: NBYOBEJEMABMLZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.48, ALogP 5.34, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(C)cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: PKGOZISJQSOFRX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.48, ALogP 5.34, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(Br)cc1
InChIKey: QMHDTKUBDZUMNH-IZZDOVSWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 287.16, ALogP 4.35, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C)cc1
InChIKey: DFGASDUNYGNDLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.37, ALogP 4.22, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(OC)cc1
InChIKey: CQVCZJWMQNCECB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.37, ALogP 3.92, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccccc1
InChIKey: MXAHFTJVXFIACF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 292.38, ALogP 4.08, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1
InChIKey: IBZYFHWJPZXRNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.83, ALogP 4.74, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1
InChIKey: JOXZXFVXLJCRSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 310.37, ALogP 4.22, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(C)cc1
InChIKey: HQOIHSFNLBTEHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 4.39, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COc1ccc(C(OCCNCc2ccc(F)c(O)c2F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VXXIFIVVSIXQML-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 535.59, ALogP 5.79, HBA 6, HBD 2, PSA 69.18, QED 0.18
Compound (SMILES): Oc1ccc(/C=C/c2cccc(F)c2)cc1O
InChIKey: XDORUBCJWRPCMU-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 230.24, ALogP 3.41, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): Oc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1O
InChIKey: JYLSJNRRLFBCQO-OWOJBTEDSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.24, ALogP 4.29, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: HXXABQAEGBRHAX-BGYRXZFFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.59, ALogP 3.65, HBA 4, HBD 2, PSA 47.61, QED 0.72