lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AMUGNOPZMAZKFD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 604.64, ALogP 4.47, HBA 5, HBD 5, PSA 163.61, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)c(NC(=O)[C@H]3CCC4C5CNC6=CC(=O)CC[C@]6(C)C5CC[C@@]43C)c2)cc1
InChIKey: YNNSWQDWQWPZOM-NYSZNEGGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 580.86, ALogP 8.8, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YGJTUEISKATQSM-USWFWKISSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocyte 15-LOX by UV-visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2[C@@H](O)CC1N2C
InChIKey: QDTQQCFRNAKULP-NNGLDNROSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 325.41, ALogP 2.55, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1N2C
InChIKey: ZECSPXOBAAGUES-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.32, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2OC(=O)OC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: JIFNYYBTAGNTED-GMSBFNSGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 748.77, ALogP 3.67, HBA 13, HBD 4, PSA 238.72, QED 0.07
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)c1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: IWAVDRVAMJKPLR-IHQVGLRUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 642.61, ALogP 1.57, HBA 11, HBD 5, PSA 223.42, QED 0.15
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/c1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GNKJILGHSLDICZ-DCZURJKMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 668.65, ALogP 1.97, HBA 11, HBD 5, PSA 223.42, QED 0.11
Compound (SMILES): COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2C[C@@H](O)C1N2C
InChIKey: XNEPFMQTSJAQGW-VGLNDMCTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 417.45, ALogP 3.07, HBA 5, HBD 1, PSA 59, QED 0.76
Compound (SMILES): CCOC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: WPSZKOIIDITBPV-NHMWQASMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.27, ALogP 3.09, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)c1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: WYYVIFHQMYJLJN-MZBLVXSRSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 693.93, ALogP 2.11, HBA 9, HBD 6, PSA 183.32, QED 0.15
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)OCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: NSIRWOKEFASLAP-SNSJSOOVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 708.75, ALogP 3.62, HBA 12, HBD 5, PSA 232.65, QED 0.07
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)OCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QFRJLWJCUPSILB-VPWWIEHXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 638.62, ALogP 1.67, HBA 12, HBD 5, PSA 232.65, QED 0.1
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccc(O)cc2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: IEHAKPYPXNBWGS-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1C#Cc1ccccc1
InChIKey: JCXSZXPWWHBNJL-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 567.55, ALogP 5.91, HBA 9, HBD 1, PSA 154.4, QED 0.12
Compound (SMILES): CC(C)(C)c1ccc(Br)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DQDHQICCPRPMJN-WBDNBOLYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 527.55, ALogP 6.6, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): COc1ccccc1[C@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: ZKFBKXUYTWSAGT-HBFSDRIKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 458.54, ALogP 2.17, HBA 6, HBD 4, PSA 116.17, QED 0.45
Compound (SMILES): COc1ccc(OC)c(C(O)CN)c1
InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat cloned Alpha-1D adrenergic receptor; value ranges from (1.5 - 1.9)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 197.23, ALogP 0.7, HBA 4, HBD 2, PSA 64.71, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: HNNLSZAQRSQVDA-OBWLXNIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional biological activity for Opioid receptor delta 1 was determined in vitro, on mouse vas deferens (MVD).
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 738.89, ALogP -0.73, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): COc1cccc2c1CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: GBKQROVUDBQXSU-RZXYJJLSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against human enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): COc1cc(/C=C/c2ccc(N)cc2)cc(OC)c1OC
InChIKey: MWXBWYJFAGYFKS-SNAWJCMRSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) by UV-vis microplate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 285.34, ALogP 3.47, HBA 4, HBD 1, PSA 53.71, QED 0.67
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: GXAPLVSEUWKRRY-AKSMSUJOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against human enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 528.64, ALogP 0.25, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 4.803 nM (pChEMBL 8.319999694824219)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: GXVFHVRMEQNXBP-GARJMBETSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against human enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 480.59, ALogP -0.72, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCOCc1ccccc1)CC(=O)NO
InChIKey: MJERYQQJZATKQA-RTWAWAEBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 441.53, ALogP 1.97, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2c1
InChIKey: RPZCFPLDPHTRPE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.96, ALogP 5.05, HBA 7, HBD 4, PSA 99.17, QED 0.31
Compound (SMILES): Cc1ccccc1Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: UFCYUULATUNWPM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.38, ALogP 3.93, HBA 4, HBD 3, PSA 90.39, QED 0.49
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c(Cc4ccccc4)cccc23)=C1O
InChIKey: JXGUBCOORRQLPI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 345.35, ALogP 3.62, HBA 4, HBD 3, PSA 90.39, QED 0.63
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: MGQVKBCOMTVQOO-GNUCVDFRSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 459.59, ALogP 6.99, HBA 4, HBD 3, PSA 90.39, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccncc2)c1
InChIKey: GGVFLXSCFPVLMS-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 562.8, ALogP 7.46, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: CJGRPCBFIYJMOR-WWNGRIQCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 481.39, ALogP 5.99, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CCCN(CCC)C1Cc2ccccc2[C@H](O)C1
InChIKey: NYBWBNYARFYGIA-BZSJEYESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its affinity to Dopamine receptor D2 labelled with [3H]pramipexole in rat striatal membranes
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 247.38, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)=CCc1c(Cl)cc(Cl)c2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: FIGXHPJXGJVIHV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 392.24, ALogP 4.85, HBA 4, HBD 3, PSA 90.39, QED 0.4
Compound (SMILES): CC(C)=CCc1c(Cl)ccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: HJKTZOYFXLORBH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.79, ALogP 4.19, HBA 4, HBD 3, PSA 90.39, QED 0.44
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c2ccc2ccccc23)=C1O
InChIKey: OVRCZEQJBNEXRP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 305.29, ALogP 3.18, HBA 4, HBD 3, PSA 90.39, QED 0.6
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c(C3CC3)[nH]c3ccccc23)=C1O
InChIKey: NDLCCAAHPFLNKS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 2.91, HBA 4, HBD 3, PSA 90.39, QED 0.74
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: FRXXZKCFLLWYIW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Compound was tested in vitro for inhibitory activity against Butyrylcholinesterase
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 246.31, ALogP 3.58, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N(C)C)cc1)C(=O)N2
InChIKey: GWWWFPNOJLCQSC-PTNGSMBKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.36, ALogP 3.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c(C)c1C
InChIKey: HKJUJLRPOAIDLV-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): O=C1Nc2cc(F)ccc2/C1=C/c1ccc[nH]1
InChIKey: JFVLMRYDPQMRFA-XFFZJAGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.23, ALogP 2.65, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IILKLIPGEXMTPN-CJFFBLHWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.59, ALogP 6.9, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1OC
InChIKey: BSHIPXLJHQKYFU-CMDGGOBGSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)cc(Br)c32)C[C@@H](C)N1
InChIKey: AWGCWPDDAIECKI-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in male Sprague-Dawley rats using [3H]paroxetine ligand
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 558.16, ALogP 6.15, HBA 3, HBD 1, PSA 20.2, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IFDNLSRYZKUGIR-KXXXQFFTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 924.11, ALogP 4.25, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: JSGRPPGXQMIRRM-MKZJQENTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 898.07, ALogP 3.73, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-YNIJNJSISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: KGENNXUISWGQKL-ZDRDUBIJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 864.01, ALogP 2.29, HBA 9, HBD 10, PSA 285.22, QED 0.06
Compound (SMILES): CNCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: MYNBDDBMGFGOJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was tested for the agonist activity against histamine H3 receptor of guinea pig ileum
Measurement: Kd = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 269.27, ALogP 2.86, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: BQFWUVDRXODPBL-HZNXMSJUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 880.1, ALogP 4.35, HBA 7, HBD 8, PSA 227.69, QED 0.05
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: RVCSRPVACXMJEL-BHVANESWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 593.82, ALogP 7.95, HBA 3, HBD 4, PSA 98.91, QED 0.15
Compound (SMILES): CCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: CCFZIYLSHQCVQI-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIKey: HYBLGZIQQPUWDZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 255.23, ALogP 2.03, HBA 4, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Antibacterial activity against Escherichia coli Peptide deformylase. Ni
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCCC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-ZGTCLIOFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)s2)cc1
InChIKey: ZRTVFODWHCWDGU-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)C2)cc1
InChIKey: DDKUBXQGJKJPEX-YANBTOMASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.59, ALogP 4.72, HBA 5, HBD 4, PSA 129.12, QED 0.36
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCCc1ccccc1
InChIKey: KRUBQUVNIYCARV-KAYWLYCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at norepinephrine transporter using [3H]nisoxetine as radioligand from rat brain
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 441.66, ALogP 6.24, HBA 3, HBD 0, PSA 9.72, QED 0.37
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): CCCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: DSPFLPVXXJIJIM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.31, ALogP 2.98, HBA 4, HBD 3, PSA 90.39, QED 0.6
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: FEISFUIEFYIRAS-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.38, ALogP 3.96, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: KRYNNRXFWOEDRQ-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c(OCc4ccccc4)cccc23)=C1O
InChIKey: QSNGRLIXHGUKJX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.35, ALogP 3.61, HBA 5, HBD 3, PSA 99.62, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc(Br)cs1
InChIKey: ONXUHKXDKGXHFK-WDZFZDKYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1sccc1Br
InChIKey: ZGCKMTQNGWQKEN-CLFYSBASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
InChIKey: SNMFWHCQPZSLEZ-NHOMFQCRSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 420.48, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c(-c4ccccc4)cccc23)=C1O
InChIKey: LOWPHESVUVBEAT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 331.33, ALogP 3.7, HBA 4, HBD 3, PSA 90.39, QED 0.62
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: AFDXUTWMFMAQJO-PMERELPUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): CC(C)(C)c1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PYEOTTIRNWCRHH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.34, ALogP 3.33, HBA 4, HBD 3, PSA 90.39, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-ALDIRDDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
InChIKey: NNFUWNLENRUDHR-HKBQPEDESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonistic activity against labelled Bombesin receptor bb1 binding sites in rat olfactory bulb by using [125I]- [Tyr] bombesin in presence of [D-Phe-6] bombesin(6-13)ethyl ester; 0.31-1.3
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 584.68, ALogP 5.62, HBA 6, HBD 4, PSA 151.28, QED 0.14
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1n[nH]cc1Cl
InChIKey: GWLUGYITWVGWFU-YVMONPNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.67, ALogP 2.56, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CNc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1
InChIKey: LRJOPQDEHYLGQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.92, ALogP 5.09, HBA 7, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): CC(C)NC(=O)c1cc(F)ccc1O
InChIKey: OQHZTWFYOJLOMH-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The compound was evaluated for its binding affinity against mutant Y30F scytalone dehydratase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 197.21, ALogP 1.67, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): N[C@H](CC(=O)CP(=O)(O)O)C(=O)O
InChIKey: OLCWOBHEVRCMLO-SCSAIBSYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of [3H]CPP binding to rat N-methyl-D-aspartic acid receptor 2A
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 211.11, ALogP -1.46, HBA 4, HBD 4, PSA 137.92, QED 0.41
Compound (SMILES): Cn1cc(Cl)c(/C=C2\C(=O)Nc3ccccc32)n1
InChIKey: CWXPHBALXZAFCS-TWGQIWQCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.7, ALogP 2.57, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: RDCSKHKMKUBCAJ-UKTHLTGXSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 239.27, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: DWJWWZSAYOTJGO-XYOKQWHBSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 225.25, ALogP 3.08, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(C(=O)O)cc1
InChIKey: YILTUWKDVMACDH-LCYFTJDESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
InChIKey: XHKNGLNAUZPBHP-NNAGEYCMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.55, ALogP 6.49, HBA 4, HBD 1, PSA 68.9, QED 0.27
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1ccccc1
InChIKey: BVONHINTCXADCU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 708.8, ALogP 4.97, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)COCc1ccccc1
InChIKey: SFORRVNMTYAPLQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 708.8, ALogP 5.49, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: XEFHBSLLSUQSHE-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 386.29, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-PEZBUJJGSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]cnc23)cc1
InChIKey: XQWCSGWUJUEAQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc(C(C)C)c1O
InChIKey: OHYZPHUXMLDXTQ-NVMNQCDNSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.87, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc[nH]1
InChIKey: SYFAEBVHHBJQER-XFFZJAGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.68, ALogP 3.16, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: IUMPCHAHZBLTKY-FLIBITNWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to human DRAK2
Measurement: Kd = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): C/C(=C1\C(=O)Nc2ccccc21)c1ccc(N2CCCCC2)cc1
InChIKey: DNHCCOIAADOQFR-HMMYKYKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 4.56, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCCN(CCC)C1Cc2ccccc2[C@@H](O)C1
InChIKey: NYBWBNYARFYGIA-WMCAAGNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its affinity to Dopamine receptor D2 labelled with [3H]pramipexole in rat striatal membranes
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 247.38, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-JGLCYXNFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)(CCC(=O)O)C2)cc1
InChIKey: VCIHRPFJLVXZSU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 566.66, ALogP 4.96, HBA 6, HBD 5, PSA 166.42, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: CVNRNJTZYYQYLI-DHDCSXOGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 341.84, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1cccc(OCc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: YNIKROKUPDMHIM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity at Vasopressin V1a receptor, performed using [3H]AVP on rat liver
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 625.82, ALogP 7.89, HBA 6, HBD 0, PSA 63.49, QED 0.18
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ncc23)cc1
InChIKey: WYGBVOBBNUHWLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: BKHJHBMOHZNYEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 335.33, ALogP 3.75, HBA 3, HBD 2, PSA 49.94, QED 0.67
Compound (SMILES): NCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YETXSQDQSWLLJR-JJPFLPBXSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P19623
Assay: Inhibition of prokaryotic Escherichia coli Putrescine aminopropyltransferase was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.56, ALogP 0, HBA 11, HBD 5, PSA 171.35, QED 0.31
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1
InChIKey: UDPONPQEXNUGCI-RTBURBONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at Serotonin transporter using [3H]citalopram as radioligand from rat brain
Measurement: Ki = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 323.48, ALogP 3.9, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: MMZIPJNBJQJCBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 369.77, ALogP 4.4, HBA 3, HBD 2, PSA 49.94, QED 0.63
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIKey: MEDYXWWEPBZLAH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity at Vasopressin V1a receptor, performed using [3H]AVP on rat liver
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 543.67, ALogP 5.88, HBA 6, HBD 0, PSA 63.49, QED 0.26
Compound (SMILES): Cc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: GGIUXVIFNJVWLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 281.36, ALogP 3.04, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cc(F)ccc32)[nH]1
InChIKey: LIRKGVXMEOVEPG-GHXNOFRVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.26, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: NWSAURDZWOHHFM-AUWJEWJLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.73, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: WBDQHTACMQEIFX-PTNGSMBKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.39, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIKey: UGWOQEABVJFWIV-WQRHYEAKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 321.42, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: MHJPVIGLQHLUFI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 0, PSA 39.94, QED 0.53