lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XAOXVEKLSJSSHZ-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 297.4, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): C(=C/c1ccccc1)\CN(c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: WCXOWTJHPPKZLX-ISDHSLPTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 5.87, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1C(NC(C)=O)CC2
InChIKey: PRGILOMAMBLWNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.42, ALogP 2.57, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): O=C1Sc2ccc(Br)cc2C(=O)N2CCSC12
InChIKey: DEJCMERWZXLMAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-end joining activity of HIV-1 integrase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 330.23, ALogP 2.6, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BZOVIANTXWFNRZ-IZUXXJOMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.36, ALogP 3.4, HBA 4, HBD 2, PSA 70.5, QED 0.34
Compound (SMILES): CCC(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: VIPZFBVMNXXPOS-IQJOONFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.3, ALogP -0.87, HBA 4, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2ccnc12
InChIKey: INRPWJDBSCEMAX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA in presence of [3H]- CPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.08, ALogP 2.89, HBA 4, HBD 1, PSA 50.42, QED 0.67
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIKey: IUCLAKBWNSRBAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.48, ALogP 2.87, HBA 7, HBD 3, PSA 94.14, QED 0.69
Compound (SMILES): COc1ccc(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(Cl)c1COc1cccc2ccc(C)nc12
InChIKey: MBVMOWMEJWFOBO-MHWRWJLKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 598.02, ALogP 6.6, HBA 5, HBD 1, PSA 80.76, QED 0.22
Compound (SMILES): COc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(Cl)c1COc1cccc2ccc(C)nc12
InChIKey: TTZDPFYXDMUHJE-MHWRWJLKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 598.02, ALogP 6.6, HBA 5, HBD 1, PSA 80.76, QED 0.22
Compound (SMILES): O=c1c2c(nc3ccccn32)n(Cc2ccccc2)c(=O)n1CC1CC1
InChIKey: SGNCTBLOFLIZCK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 346.39, ALogP 2.27, HBA 6, HBD 0, PSA 61.3, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: YEHUFKUQNJXVNS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 320.35, ALogP 1.88, HBA 6, HBD 0, PSA 61.3, QED 0.58
Compound (SMILES): CC(=O)OCc1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: XJEXKHNQUHSDNN-UHBGNVCTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 634.87, ALogP 7.52, HBA 5, HBD 2, PSA 87.32, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccncc2C)c1
InChIKey: YEPFSMKOUMZYJN-NGFHQYDQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 576.83, ALogP 7.77, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): COc1ccc(N(C)C(=O)CNC(=O)/C=C/c2cccc(C)c2)c(OC)c1COc1cccc2ccc(C)nc12
InChIKey: BAAOCYOMRORTSI-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 539.63, ALogP 5.24, HBA 6, HBD 1, PSA 89.99, QED 0.28
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1
InChIKey: NPRZEIPPEOHGJW-KEBDBYFISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Stimulation of glycogen synthase in CHO cells expressing human insulin receptor
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.42, ALogP 0.38, HBA 11, HBD 2, PSA 153.24, QED 0.44
Compound (SMILES): N/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LNPNCACNLTVOPP-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 260.3, ALogP 1.52, HBA 4, HBD 3, PSA 96.52, QED 0.24
Compound (SMILES): CO/N=C/c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: IUFPANKLVNADJQ-DZJWKFROSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 259.31, ALogP 2.4, HBA 4, HBD 1, PSA 59.5, QED 0.47
Compound (SMILES): CCCCC[C@H]1NC(=N)C[C@H]1C.Cl
InChIKey: UACZNFHCLLGRTD-VTLYIQCISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 168.28, ALogP 2.54, HBA 1, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: UVGATXJXMAWCTF-CYHTUJKUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 273.34, ALogP 3.01, HBA 4, HBD 2, PSA 70.5, QED 0.35
Compound (SMILES): C/C(=N\NC(N)=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: MKPYRAXZOKMGIO-YTUCCDBMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.35, ALogP 1.81, HBA 4, HBD 3, PSA 105.39, QED 0.41
Compound (SMILES): C#CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: IEYFOMQJJXPYHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 330.35, ALogP 1.49, HBA 6, HBD 0, PSA 61.3, QED 0.53
Compound (SMILES): C=CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: QZTNGJKCJJXWQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 332.36, ALogP 2.05, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): CCCc1c(-c2ccccc2)[nH]c2ccc(C(=O)O)cc12
InChIKey: ZWRNYSQQQUDQKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 4.49, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S+]([O-])c2ccc(O)cc2)CC(=O)O1
InChIKey: CWDPXIRMHATEAZ-BOKOGIDUSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2047 nM (pChEMBL 5.689000129699707)
Descriptors: MW 422.54, ALogP 2.68, HBA 6, HBD 3, PSA 110.05, QED 0.38
Compound (SMILES): CCCc1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: LOLZTTIEADDGGY-LGEVGLALSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 604.88, ALogP 8.41, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): CCc1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: RYBKRFKFUDCLIC-IGYBLTPGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 590.86, ALogP 8.02, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc(C)nc(C)c2)c1
InChIKey: GTJRPDQITAQKGK-PKWVSMGWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 590.86, ALogP 8.08, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): CCCn1c(=O)c2c(nc3ccccn32)n(C)c1=O
InChIKey: PUHQULGBXGXREB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 258.28, ALogP 0.76, HBA 6, HBD 0, PSA 61.3, QED 0.68
Compound (SMILES): CCCCC[C@@H]1N=C(N)[C@H](O)[C@@H]1C
InChIKey: DBFJQSOVVMBTEE-HRDYMLBCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 184.28, ALogP 1.3, HBA 3, HBD 2, PSA 58.61, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccc(OC)cc2)c1=O
InChIKey: JPPAYBUEEOVLPP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 364.41, ALogP 2.28, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CCCCC[C@H]1NC(=N)[C@@H](O)[C@H]1C.Cl
InChIKey: CKXJKBHWSIZACH-HBJOHWKNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 184.28, ALogP 1.51, HBA 2, HBD 3, PSA 56.11, QED 0.58
Compound (SMILES): NC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: CKKPGHMWDZQROE-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 245.28, ALogP 1.52, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1
InChIKey: PMROJGOCNAZGOC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.44, ALogP 5.25, HBA 1, HBD 2, PSA 53.09, QED 0.5
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: QLPPYHZHUGLJFB-WCVQRINPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 259.31, ALogP 2.62, HBA 4, HBD 2, PSA 70.5, QED 0.36
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: HSUHPIDTBSIZDY-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.69, ALogP 6.16, HBA 6, HBD 2, PSA 129.01, QED 0.11
Compound (SMILES): NNC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: IDZNVFIKYZRBEZ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 260.3, ALogP 1.02, HBA 4, HBD 3, PSA 93.03, QED 0.31
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3Cl)cccc2s1
InChIKey: ACAUQEGNMPUJPW-MDWZMJQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 608.47, ALogP 7.3, HBA 5, HBD 1, PSA 71.53, QED 0.21
Compound (SMILES): Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(OCC(=O)O)ccc21
InChIKey: VTDXYMJBZWZUKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 5.09, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): Cn1c(N)nc(Cc2ccc3c(c2)OCO3)c1Cc1ccc2c(c1)OCO2
InChIKey: CHUHMZZQHYOKBF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.39, ALogP 2.64, HBA 7, HBD 1, PSA 80.76, QED 0.77
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)N1CCCC1
InChIKey: LIDIDXWRVBKBCI-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 299.37, ALogP 2.66, HBA 3, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): COc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(C)nc34)c2Cl)c1
InChIKey: AEFMWUUPZRPSMQ-JLHYYAGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 570.5, ALogP 6.29, HBA 6, HBD 1, PSA 80.76, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C)c2)c1
InChIKey: MVSRUZQAFCXJHS-XNPSPRNGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 576.83, ALogP 7.77, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(c2cc3ccccc3[nH]2)CC1
InChIKey: LDBILOUYTWRBLS-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476.65, ALogP 5.07, HBA 3, HBD 2, PSA 72.2, QED 0.41
Compound (SMILES): Fc1ccc(C2C3CCC(C[C@H]2c2ccc(F)cc2)N3)cc1
InChIKey: JUAYCSTYVACFDD-JRVPFXOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 299.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1
InChIKey: DRLORKBIDYIINM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Stimulation of glycogen synthase in CHO cells expressing human insulin receptor
Measurement: EC50 = 19070 nM (pChEMBL 4.71999979019165)
Descriptors: MW 397.44, ALogP 0.59, HBA 10, HBD 2, PSA 140.88, QED 0.59
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: KFNRGFZWGOCXDB-QVTSOHHYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 540.55, ALogP 6.21, HBA 4, HBD 0, PSA 45.14, QED 0.32
Compound (SMILES): Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1
InChIKey: YIBIAWNWSWZFSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Stimulation of glycogen synthase in CHO cells expressing human insulin receptor
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 393.42, ALogP 1.07, HBA 11, HBD 2, PSA 153.35, QED 0.5
Compound (SMILES): CCCCCCP(=O)(O)CCCN
InChIKey: QVUUPQCCYOPHFY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.25, ALogP 2.19, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): COc1cc(OCCCc2c[nH]cn2)ccc1/C(C)=N/O.O=C(O)/C=C\C(=O)O
InChIKey: IILPHTVBNROBAS-CISZNTJMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.34, ALogP 2.63, HBA 5, HBD 2, PSA 79.73, QED 0.36
Compound (SMILES): Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(CC(=O)O)ccc21
InChIKey: WZQIEDOAGLXZGR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 369.46, ALogP 5.26, HBA 2, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1F.O=C(O)/C=C\C(=O)O
InChIKey: JNSSFAAVCDXTML-OQTHTTPHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 277.3, ALogP 2.76, HBA 4, HBD 2, PSA 70.5, QED 0.37
Compound (SMILES): CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: JJUUTJCZMGZJDZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Competitive antagonist activity at human RXRA/RXRA expressed in African green monkey COS7 cells assessed as reduction in bexarotene-induced receptor activation by RXRE-dependent luciferase reporter gene assay
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.6, ALogP 6.25, HBA 5, HBD 1, PSA 75.55, QED 0.47
Compound (SMILES): Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NVUDDRWKCUAERS-PNHWDRBUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 266.26, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): CN1c2ccc([N+](=O)[O-])cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: SXKPGYKPQPYJER-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 483.57, ALogP 6.89, HBA 5, HBD 1, PSA 96.04, QED 0.32
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(CC3CC3)c3ncc(C(=O)O)cn3)ccc21
InChIKey: IONNZWGEVFITGF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of RXRbeta (unknown origin)
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.5, ALogP 5.07, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CCN(CC)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N
InChIKey: OCWDXQCACNMUFD-DJKKODMXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 384.4, ALogP 0.23, HBA 11, HBD 2, PSA 153.24, QED 0.41
Compound (SMILES): O=C1CSC(=O)N1Cc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1
InChIKey: SANVBTUOCRVCNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 5.82, HBA 3, HBD 1, PSA 53.17, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc2[nH]cc(CCc3ccccc3)c2c1
InChIKey: RORSMSQYKWAPHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 3.58, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)c(C)c1.O=C(O)/C=C\C(=O)O
InChIKey: LWJWESWNOAFPJV-YIAOHYOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 273.34, ALogP 2.93, HBA 4, HBD 2, PSA 70.5, QED 0.37
Compound (SMILES): CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: YMGLMEIZDQKJBW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 282.3, ALogP 3.56, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: VZXZQIBVXSJQPK-ZOBUZTSGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.56, ALogP 2.39, HBA 6, HBD 4, PSA 150.9, QED 0.3
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1
InChIKey: DNAVCEWWLVSXHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.46, ALogP 5.64, HBA 1, HBD 2, PSA 53.09, QED 0.44
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c1
InChIKey: ZXOGUOKCMZNGQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 5.13, HBA 1, HBD 2, PSA 53.09, QED 0.55
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1C
InChIKey: QMOIXXVAVNPZJY-LDADJPATSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 273.34, ALogP 2.93, HBA 4, HBD 2, PSA 70.5, QED 0.37
Compound (SMILES): C(#Cc1ccccc1)CNC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: RPKMLNVDNHGOBL-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 3.29, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CC(=O)SCC(C)C(=O)Nc1ccccc1
InChIKey: POOHUDYDBYYUQO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) from human blood serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.32, ALogP 2.54, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc[n+]([O-])cc2C)c1
InChIKey: GCKSBSFXCIFECX-IGBPDSSZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.83, ALogP 7.01, HBA 3, HBD 2, PSA 75.07, QED 0.12
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: FDJSGXRROVCWFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 244.29, ALogP 2.62, HBA 3, HBD 1, PSA 54.98, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: QAPKQYJHQHTBMD-HORXMJMVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 5.4, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): Cc1nnc(C)n1N
InChIKey: MIIKMZAVLKMOFM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 112.14, ALogP -0.39, HBA 4, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: VCJCJIKWNXQAAJ-BXVZCJGGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 526.52, ALogP 5.82, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): CN(C(=O)/C=C/c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YHEPMIWHGHQJJR-IQLHMRJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.46, ALogP 3.82, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C(=O)O)c2)c1
InChIKey: ODDJTAKPEOHVSY-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 606.81, ALogP 7.16, HBA 4, HBD 3, PSA 98.32, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C#N)c2)c1
InChIKey: WUHMQUJTRUENHR-IGBPDSSZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 587.81, ALogP 7.33, HBA 4, HBD 2, PSA 84.81, QED 0.2
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C(C)(C)O)c2)c1
InChIKey: FQOUKXJHARBDTJ-LROMOASZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 620.88, ALogP 7.69, HBA 4, HBD 3, PSA 81.25, QED 0.16
Compound (SMILES): COC(=O)c1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: IUFSGUYOMNJNGQ-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 620.84, ALogP 7.25, HBA 5, HBD 2, PSA 87.32, QED 0.14
Compound (SMILES): O=C1Sc2cc([N+](=O)[O-])ccc2C(=O)N2CSCC12
InChIKey: VMAUMRNBAITZRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-end joining activity of HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 1.74, HBA 6, HBD 0, PSA 80.52, QED 0.58
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: HXWKNPQOEBPOOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 322.32, ALogP 1.39, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: GBGNQOSPNHQALW-CEWIDEQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (V-18C) strain
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 730.18, ALogP 3.87, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cccc(N)c3o2)cc1
InChIKey: CVYYMAGFKTYJAG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.27, ALogP 2.62, HBA 4, HBD 2, PSA 82.25, QED 0.65
Compound (SMILES): CCC(=O)NCC1CCCc2ccc(OC)cc21
InChIKey: IITITOBMRLGGSI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.64, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O/N=C(/c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1.O=C(O)/C=C\C(=O)O
InChIKey: BIIQQIRSOCKKOA-IZUXXJOMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 285.35, ALogP 3.01, HBA 4, HBD 2, PSA 70.5, QED 0.36
Compound (SMILES): CCCCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: XNRFVQLWNJQLSM-NEEYQBGOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 315.42, ALogP 4.18, HBA 4, HBD 2, PSA 70.5, QED 0.3
Compound (SMILES): CC(=N)NCCSCC[C@H](N)C(=O)O
InChIKey: MOLOJNHYNHBPCW-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 219.31, ALogP 0.11, HBA 4, HBD 4, PSA 99.2, QED 0.28
Compound (SMILES): CCCC1CCCCC/C(N)=N\1
InChIKey: BZENTSGGWFZIDS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 168.28, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1
InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.34, ALogP 2.42, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COc1ccnc(N)c1
InChIKey: QPHBCOSULYSASF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 124.14, ALogP 0.67, HBA 3, HBD 1, PSA 48.14, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1[C@H](N(C)CCc2ccccc2)C=C(C(=O)O)C[C@@H]1N
InChIKey: JGHGNWBFWJQGDZ-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 331.42, ALogP 0.78, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LLRKKARNQCFJDO-NKBKYVEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (K-60C) strain
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 695.74, ALogP 3.21, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LJMLRDFXBGZNOB-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain K-60C)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CCCOc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(OC)c1COc1cccc2ccc(C)nc12
InChIKey: QHVBUVLIEWZMCM-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 621.66, ALogP 6.73, HBA 6, HBD 1, PSA 89.99, QED 0.18
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(O)c(N)ccc3o2)cc1
InChIKey: WICZCOUMEPIGLY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc2ccccc2c1
InChIKey: LFMMKOQRKPJBIG-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in cortical cells.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.58, ALogP 5.01, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1cccc(C)c1
InChIKey: MJFWJRHZFCTBNY-MHZLTWQESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.67, ALogP 6.42, HBA 2, HBD 3, PSA 77.23, QED 0.25
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: HMVJROBJYQFKLV-GOTSBHOMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.64, ALogP 6.08, HBA 3, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc2ccccc2n1
InChIKey: YOKRNCYLIYLPJI-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in cortical cells.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 441.57, ALogP 4.41, HBA 4, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): c1ccc(CCCOc2ccc(-n3ccnc3)cc2)nc1
InChIKey: UGLPVHLKYTWQRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CN(C)CCOc1ccc(-n2ccnc2)cc1
InChIKey: YXXLYPOJAQBHAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.3, ALogP 1.81, HBA 4, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): c1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)nc1
InChIKey: LTWGNOKBPCXOOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 339.44, ALogP 2.73, HBA 5, HBD 1, PSA 46.62, QED 0.91
Compound (SMILES): c1cn(-c2ccc(OCCN3CCOCC3)cc2)cn1
InChIKey: PXFGMZGVHWPLCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 273.34, ALogP 1.58, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCNCC1
InChIKey: VUNXBQRNMNVUMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 0.73, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): c1cc(CCCOc2ccc(-n3ccnc3)cc2)ccn1
InChIKey: PFAUOLMRDJNYLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: OHCQNJXYKBFSGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.41, ALogP 2.52, HBA 6, HBD 0, PSA 61.3, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-MOPGFXCFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CNc3ccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c1O2
InChIKey: KXFRCZQAHKMJSF-ZIXYTPEYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined using plasma clot lysis assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 660.76, ALogP 6.75, HBA 9, HBD 4, PSA 152.65, QED 0.13
Compound (SMILES): c1cncc(CCCOc2ccc(-n3ccnc3)cc2)c1
InChIKey: GCRYIIOKZWQWIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CO/N=C(\C)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: FTBFNZJEVPWUMC-YIAOHYOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.34, ALogP 2.79, HBA 4, HBD 1, PSA 59.5, QED 0.48
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JCYOSRSLFRMEPO-TWTVVONZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory concentration required to inhibit Coagulation factor X by 50%
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 510.64, ALogP 0.03, HBA 7, HBD 5, PSA 178.15, QED 0.15
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)C1O
InChIKey: XYHQRSYCQQCWPT-ZXFMADEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory concentration required to inhibit Coagulation factor X by 50%
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 510.64, ALogP -0.67, HBA 7, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Compound was tested for half maximum transactivation activity of human peroxisome proliferator-activated receptor gamma
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): COc1ccc(N)c2oc(-c3ccc(N)cc3)cc(=O)c12
InChIKey: VORQZXYMFOGDAI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 2, PSA 91.48, QED 0.7
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(CC[C@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31