lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCP(=O)(O)O)NO
InChIKey: AKXSFRVADDCWTF-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
UniProt: A0QVH7
Assay: Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as substrate preincubated for 2 mins with substrate before compound addition
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 183.1, ALogP -0.55, HBA 3, HBD 4, PSA 106.86, QED 0.27
Compound (SMILES): CC(N)=O.N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: KXHBBBUKBKQMJI-MYMWKKEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 641.82
Compound (SMILES): CC(N)=O.N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]cn1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: SPYDPRDTJPZMNB-ZZTPZCMESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 631.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1CN)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: VNCQBNHQNIUYJC-RDAHNBDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 10788 nM (pChEMBL 4.96999979019165)
Descriptors: MW 611.79, ALogP 2.6, HBA 5, HBD 6, PSA 166.43, QED 0.09
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC=C(c2ncccn2)C1
InChIKey: DBVULBWURFNUBF-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.91, ALogP 3.92, HBA 5, HBD 0, PSA 58.56, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2nc(NC(=O)O)sc2-n2cncn2)c1
InChIKey: ALMKXOHIUFCWIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human adenosine A2a receptors transfected in HEK 293 cells
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 312.31, ALogP 2.35, HBA 7, HBD 2, PSA 116.72, QED 0.77
Compound (SMILES): Cc1ccnc(C2=CN(CCCCN3C(=O)c4ccccc4OC=C3Cl)CCC2)n1.O=C(O)/C=C/C(=O)O
InChIKey: ZOBCIFCJYBHPLB-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.93, ALogP 4.57, HBA 5, HBD 0, PSA 58.56, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CSC/C=C(\CC=C(C)C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: VQFNFRQNLQVQIW-YDBAKGBQSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32584
Assay: Inhibitory concentration against isoprenyl-cysteine carboxyl methyltransferase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 421.65, ALogP 6.06, HBA 3, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)CN)C(=O)NO)ccc1F
InChIKey: QQBLPCWXUNQXJP-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 362.38, ALogP -1.25, HBA 6, HBD 5, PSA 150.62, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)[C@H](C)N)C(=O)NO)ccc1F
InChIKey: VZYKGSNMMFYXMV-JOYOIKCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 376.41, ALogP -0.86, HBA 6, HBD 5, PSA 150.62, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)C(C)(C)N)C(=O)NO)ccc1F
InChIKey: JLNPSAGPCBTFCX-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.44, ALogP -0.47, HBA 6, HBD 5, PSA 150.62, QED 0.3
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCOCCN)C(=O)NO)ccc1F
InChIKey: LTOKHCUDEZFUSL-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.38, ALogP -0.35, HBA 6, HBD 4, PSA 130.75, QED 0.27
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)NO)ccc1F
InChIKey: KTSFFDSISBFASE-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.4, ALogP -0.66, HBA 5, HBD 5, PSA 159.9, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(CCc2c[nH]cn2)C(=O)NO)ccc1F
InChIKey: GWBFXQPFSZHDNO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.38, ALogP 0.64, HBA 5, HBD 4, PSA 124.18, QED 0.43
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12
InChIKey: CKPOYNJDDDXSLD-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 465.66, ALogP 3.9, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CSc1ccccc12
InChIKey: PGRDLOCHNYIVFO-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 476.65, ALogP 3.6, HBA 4, HBD 3, PSA 91.22, QED 0.52
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12
InChIKey: BDOOTOZOBIQTOH-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 508.64, ALogP 2.28, HBA 5, HBD 3, PSA 125.36, QED 0.49
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[S+]([O-])c1ccccc12
InChIKey: WOUGJKDMKNEXFC-VZESWDRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 483.63, ALogP 2.11, HBA 5, HBD 2, PSA 107.72, QED 0.59
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[S+]([O-])c1ccccc12
InChIKey: GIOQHMFHWRRWAZ-PVFJFFHYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.66, ALogP 2.91, HBA 4, HBD 2, PSA 98.49, QED 0.59
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12
InChIKey: DVFXMCKENFZRHS-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497.66, ALogP 2.58, HBA 5, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)COc1ccccc12
InChIKey: SLUFKXNDHBPOHT-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 449.6, ALogP 3.18, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)COc1ccccc12
InChIKey: KECXYHGNNHLMAT-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.57, ALogP 2.38, HBA 5, HBD 2, PSA 93.89, QED 0.67
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12
InChIKey: DFLRZESACPXEGT-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.63, ALogP 2.19, HBA 5, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12
InChIKey: PGJMHAKZBJVAEO-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 451.64, ALogP 3.51, HBA 4, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12
InChIKey: HZHZGPFRBYYBPM-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.63, ALogP 1.77, HBA 6, HBD 2, PSA 118.8, QED 0.6
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@@H](O)c1ccccc12
InChIKey: QKKILULFJWHMHC-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.61, ALogP 2.93, HBA 4, HBD 4, PSA 111.45, QED 0.46
Compound (SMILES): O=C(NOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O)c1cccc(O)c1O
InChIKey: KAOJSZMNXZTLSM-LSCFUAHRSA-N
Target: Enterobactin synthase component E (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10378
Assay: Binding affinity to EntE
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.33, ALogP -0.66, HBA 13, HBD 6, PSA 218.61, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: AEOBEOJCBAYXBA-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 427.2, ALogP -1.75, HBA 11, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1
InChIKey: BOPGDPNILDQYTO-CGXMUHRRSA-N
Target: Glutamate dehydrogenase 1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P00366
Assay: Inhibition constant against mammalian glutamate dehydrogenase (GDH)
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 665.45, ALogP -2.69, HBA 18, HBD 8, PSA 317.62, QED 0.11
Compound (SMILES): CCC(O)(CO)c1cc(F)cc(OCC#Cc2ccccn2)c1
InChIKey: HUUOWHZKSSSYEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.34, ALogP 2.24, HBA 4, HBD 2, PSA 62.58, QED 0.83
Compound (SMILES): S=C(S)OC1CC2CC1C1CCCC21
InChIKey: PWLXJBSAUKKGCM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 cell membranes using DMPC-d72 and C17-ceramide as substrate preincubated for 60 mins followed by substrate addition measured after 30 mins by RapidFire/mass spectrometry assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CN3CCC[C@H]3CO)c2n1
InChIKey: NBFYWAAUHVNICP-QRPNPIFTSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 263.3, ALogP 0.2, HBA 6, HBD 4, PSA 111.29, QED 0.63
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CN3CCC[C@@H]3CO)c2n1
InChIKey: NBFYWAAUHVNICP-DDWIOCJRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 316.3 nM (pChEMBL 6.5)
Descriptors: MW 263.3, ALogP 0.2, HBA 6, HBD 4, PSA 111.29, QED 0.63
Compound (SMILES): CC(=O)O.NC[C@@H]1CCCN1Cc1c[nH]c2c(O)nc(N)nc12
InChIKey: HIMQUQWJWSQSMU-QRPNPIFTSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 306.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 262.32, ALogP 0.17, HBA 6, HBD 4, PSA 117.08, QED 0.63
Compound (SMILES): CC(=O)O.CN(CCO)Cc1c[nH]c2c(O)nc(N)nc12
InChIKey: YFOFBCFECAOWIT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 237.26, ALogP -0.33, HBA 6, HBD 4, PSA 111.29, QED 0.58
Compound (SMILES): CC(=O)O.CCN(CCO)Cc1c[nH]c2c(O)nc(N)nc12
InChIKey: SRUNZMJXAZBTTR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 251.29, ALogP 0.06, HBA 6, HBD 4, PSA 111.29, QED 0.6
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CN(CCO)CCO)c2n1
InChIKey: MKGYTWTZUZUMSN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 267.29, ALogP -0.97, HBA 7, HBD 5, PSA 131.52, QED 0.45
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CNCCO)c2n1
InChIKey: XKLSCCSPKPQNTN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 223.24, ALogP -0.67, HBA 6, HBD 5, PSA 120.08, QED 0.44
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CN3CCCC(CO)C3)c2n1
InChIKey: YSLNXESMNKEVNC-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 2040.8 nM (pChEMBL 5.690000057220459)
Descriptors: MW 277.33, ALogP 0.45, HBA 6, HBD 4, PSA 111.29, QED 0.65
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-VUWPPUDQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition Assay: AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellman et al., using recombinant human AChE (hAChE) and Electrophorus electricus (ee) AChE and acetylthiocholine iodide as substrate (cf. G. L. Ellman et al., New and Rapid Colorimetric Determination of Acetylcholinesterase Activity Biochem. Pharmacol. 1961, vol. 7, pp. 88-95). For eeAChE inhibitory activity determination, the reaction took place in a final volume of 300 uL of 0.1 M phosphate-buffered solution pH 8.0, containing 0.03 unit/mL of ee AChE and 333 uM 5,5'-dithiobis(2-nitrobenzoic) acid (DTNB) solution used to produce the yellow anion of 5-thio-2-nitrobenzoic acid. Inhibition curves were performed in duplicates using at least 10 increasing concentrations of inhibitor and preincubating at 37° C. for 20 min. One duplicate sample without inhibitor was always present to yield 100% of AChE activity. Then, substrate acetylthiocholine (450 uM) was added and the reaction was developed at 37° C. for 5 min. The color production was measured at 414 nm.
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cn1ncc2nc(N3CCCC(N)C3)n(Cc3cccc(CC#N)c3)c2c1=O
InChIKey: KZOGZNFAAFZJNU-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of h-POP
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.45, ALogP 1.17, HBA 8, HBD 1, PSA 105.76, QED 0.73
Compound (SMILES): Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n1C
InChIKey: CYAKDIJEPAWQMA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Rat DPPIV plasma binding (18% plasma)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.45, ALogP 0.28, HBA 9, HBD 1, PSA 114.87, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIKey: XJNKUWDMCBZMTG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Rat DPPIV plasma binding (18% plasma)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.45, ALogP 0.28, HBA 9, HBD 1, PSA 114.87, QED 0.68
Compound (SMILES): CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2C1=O
InChIKey: WVRGIUWTFUXDGX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Rat DPPIV plasma binding (18% plasma)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.41, ALogP 0.96, HBA 7, HBD 1, PSA 108.25, QED 0.81
Compound (SMILES): NC1CCCN(c2nc3c(n2Cc2ccccc2C(F)(F)F)C(=O)c2ccccc2C3=O)C1
InChIKey: RYSKFXDNLZWOKH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of h-DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.45, ALogP 3.65, HBA 6, HBD 1, PSA 81.22, QED 0.51
Compound (SMILES): Cn1ncc2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIKey: LHKIRHVRGCKYKZ-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of h-POP
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.43, ALogP 0.98, HBA 8, HBD 1, PSA 105.76, QED 0.74
Compound (SMILES): O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
InChIKey: GSASOFRDSIKDSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.34, ALogP 2.67, HBA 6, HBD 2, PSA 100.38, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc3c2cnn3CC(=O)O)N=C(C2CCCCC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: DLDMSGWADHXSCD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 572.67, ALogP 4.9, HBA 7, HBD 2, PSA 137.2, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(O)c(/N=N/c3ccc(C(=O)O)cc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(/N=N/c3ccc(C(=O)O)cc3)c(S(=O)(=O)O)cc2c1
InChIKey: WMIJIYVKKKOTGP-QYGUTFKISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 800.74, ALogP 7.77, HBA 13, HBD 8, PSA 314.37, QED 0.05
Compound (SMILES): CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)OC2C(=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)N(C(=O)[C@H]3CCN(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](Cc4ccc(O)cc4)N(C)C(=O)CCc4ccc(O)cc4)C3)[C@@H](CCCCN)C(N)=O)c(Cl)c(Cl)c1C(=O)O)CC1C(=NC(C)(C)CC1C)C2S(=O)(=O)O
InChIKey: SVLGRIWNJNOFJU-CRAMPYNJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 2060.67
Compound (SMILES): CN(C(=O)CCc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N(C(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)O)c(N)ccc34)c(C(=O)O)c2)[C@@H](CCCCN)C(N)=O)C1
InChIKey: JTPJNKPWLHDAAT-RHFIIQKYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1629.75
Compound (SMILES): CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1
InChIKey: COPOOZYPAUETCC-FEBJRPPSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.67, ALogP 4.85, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): NCCNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCN1C(=O)CCS(=O)(=O)c2ccccc21
InChIKey: LDJMGTLCTGSXOE-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.63, ALogP 1.54, HBA 6, HBD 3, PSA 138.67, QED 0.39
Compound (SMILES): NCC(O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCCN1C(=O)CCSc2ccccc21
InChIKey: VRURADURSALSSU-SYIFMXBLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.68, ALogP 2.61, HBA 6, HBD 4, PSA 124.76, QED 0.3
Compound (SMILES): NCCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1
InChIKey: LPVJFAKKTGXFML-CZNDPXEESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 593.77, ALogP 3.6, HBA 5, HBD 5, PSA 125.35, QED 0.15
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)c1ccccc1
InChIKey: HOFKDKKZIXLIQE-LBYVEUBFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 655.8, ALogP 4.09, HBA 5, HBD 5, PSA 142.42, QED 0.14
Compound (SMILES): CC(C)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1
InChIKey: QDDYTSPHESIQJC-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.57, ALogP 3.39, HBA 7, HBD 1, PSA 119.39, QED 0.52
Compound (SMILES): CCCN(c1cc(/C=C\C2CC2C)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O
InChIKey: ATBRTKCWBKAENR-AHVFUXJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.66, ALogP 5, HBA 6, HBD 1, PSA 102.32, QED 0.43
Compound (SMILES): CC(=O)N[C@@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: LFTYTUAZOPRMMI-SBHKVJLYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 607.36, ALogP -4.65, HBA 16, HBD 9, PSA 305.86, QED 0.11
Compound (SMILES): CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1
InChIKey: YBGOLOJQJWLUQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.27, ALogP 1.76, HBA 6, HBD 2, PSA 103.87, QED 0.69
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: YPAJYCVUCIUYLQ-UHFFFAOYSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay
Measurement: IC50 = 40570 nM (pChEMBL 4.389999866485596)
Descriptors: MW 459.29, ALogP 4.96, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): Cc1nccn1CC#CCOc1ccon1
InChIKey: MAGHIFWNWZHPQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 217.23, ALogP 1.26, HBA 5, HBD 0, PSA 53.08, QED 0.73
Compound (SMILES): O=S(=O)(O)c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)O
InChIKey: YSCNMFDFYJUPEF-OWOJBTEDSA-N
Target: Cell cycle checkpoint protein RAD1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60671
Assay: Binding affinity to RAD1 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: YJCCSLGGODRWKK-NSCUHMNNSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as inhibition constant
Measurement: Ki = 35860 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.51, ALogP 3.04, HBA 7, HBD 3, PSA 150.2, QED 0.26
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@H]3OC(/C=C/c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: DONCKZVPIFVLNP-IKEXYPAYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 904.45, ALogP -1.09, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(/C=C/c5ccccc5)O[C@H]43)[C@H]3OC(/C=C/c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: MLABQXIDLWLZOV-FQBVJYJHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1018.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21
InChIKey: XXBDXMXSPVACAN-AJKMGBEJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 529.34, ALogP 0.88, HBA 12, HBD 4, PSA 210.6, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21
InChIKey: UUVIIETYGXJNFI-WJXSMWEMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 648.46, ALogP 2.95, HBA 12, HBD 5, PSA 225.71, QED 0.16
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(c5ccccc5)O[C@H]43)[C@H]3OC(c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: HISQSLDSKGJNHL-XWSFXDISSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 966.53, ALogP 1.33, HBA 21, HBD 6, PSA 360.45, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: NPEOZNAZFLOGJY-XNIJJKJLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 546.33, ALogP 0.32, HBA 12, HBD 7, PSA 247.71, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(Cc5ccccc5)O[C@H]43)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: ISPAXDCHSNKLAS-HWRQHDFZSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 994.58, ALogP 1.07, HBA 21, HBD 6, PSA 360.45, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H]3OC(c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: HVPCFLCAPWYGBG-BCBYGONZSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 878.42, ALogP -1.43, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: YDHKKKOSWNLJBU-KBUAKALOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 892.44, ALogP -1.56, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@H]2OC(Cc3ccccc3)O[C@H]21
InChIKey: TUHUQVMSRSLGMP-QNXLZCDKSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 938.53, ALogP 0.18, HBA 25, HBD 8, PSA 411.97, QED 0.06
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: FIZCPSOYGRAJHH-LAJHJGSGSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at P2Y6 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 812.46, ALogP -1.68, HBA 19, HBD 7, PSA 335.92, QED 0.09
Compound (SMILES): CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2NC)[C@H]1O
InChIKey: FVKWBYGJUWZEJD-QGFWSTCBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1056.61
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JPNWHMPVXHYIKN-WWMDGMSNSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y4 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 710.33, ALogP -4.31, HBA 19, HBD 9, PSA 357.92, QED 0.09
Compound (SMILES): CCCCCCCC1O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]1O)O[C@H]2n1ccc(=O)[nH]c1=O
InChIKey: UNCHLNZBWRAMMT-LAJHJGSGSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 900.51, ALogP -0.44, HBA 21, HBD 8, PSA 382.45, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-WGIMJHEJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): CCCC1O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]1O)O[C@H]2n1ccc(=O)[nH]c1=O
InChIKey: XZZYLOIDKSRDLS-TZCDDDBESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at P2Y6 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 844.4, ALogP -2, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)S(=O)(=O)O)c(Br)c3)cc2)ccc1Br
InChIKey: UMKLWMMWNAEEDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 657.37, ALogP 5.9, HBA 5, HBD 2, PSA 114.53, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(-c2ccc(CSCc3ccc(CS(=O)(=O)O)c(Br)c3)cc2)ccc1Br
InChIKey: UHICBCDEJAVVFZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 621.39, ALogP 5.35, HBA 5, HBD 2, PSA 114.53, QED 0.33
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)cc2)ccc1Br
InChIKey: ZXMMUMQHUJFSEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 707.3, ALogP 6.88, HBA 4, HBD 3, PSA 117.69, QED 0.17
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cc(-c2ccc(CSCc3ccc(C(F)(F)S(=O)(=O)O)c(Br)c3)cc2)ccc1Br
InChIKey: YGWVYKJMHQLJHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 707.38, ALogP 6.59, HBA 5, HBD 2, PSA 114.53, QED 0.19
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)O
InChIKey: BQDRSOMUPPCKPB-ZCFIWIBFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.2, ALogP 0.07, HBA 9, HBD 4, PSA 182.91, QED 0.49
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: VGEGXIJPEKKZHN-RRKCRQDMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 596.18, ALogP 0.84, HBA 15, HBD 6, PSA 333.96, QED 0.09
Compound (SMILES): Nc1cccc(C(F)(F)F)c1
InChIKey: VIUDTWATMPPKEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 161.13, ALogP 2.29, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): N=C(N)NCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ZZHOMRYFXNLXOZ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 263.08, ALogP -2.53, HBA 4, HBD 8, PSA 197.19, QED 0.15
Compound (SMILES): NCCCCC(N)C(=O)Nc1ccc2ccccc2c1
InChIKey: QXMBQGUYVQPOCP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.36, ALogP 2.23, HBA 3, HBD 3, PSA 81.14, QED 0.7
Compound (SMILES): Clc1cccc2c1CN(NC1=NCCN1)C2
InChIKey: OYLPBTPLAUXYTB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 236.71, ALogP 1.12, HBA 4, HBD 2, PSA 39.66, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QRTPPIOAYQKBJN-WYNMOEERSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1462.73
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MUJYKGBDMXOPCE-CFUMCULZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1448.7
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCRGDVZWIYXXNX-QAOCYNJESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity to human NOP receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1427.73
Compound (SMILES): COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KXAAIPFSUGPVMQ-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): CC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O
InChIKey: FQRPHLJLYPTTQW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=C(O)C1CC=C(Cl)CC1C(=O)NCC1OCCc2ccccc21
InChIKey: ZIPVWQKDALFCRB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2489 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.81, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: MELHEUHXJKQZNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli using calf thymus DNA substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 433.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.44, QED 0.25
Compound (SMILES): COc1cccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1
InChIKey: INZMANTZZFBIJO-UKTHLTGXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.39, ALogP 4.32, HBA 4, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O
InChIKey: JBPSIUJQSLGDHC-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.31, ALogP 2.9, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H](N)Cc2ccccc2F)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ACLOSPXSOURJGD-UEXRLZNCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 10 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.37, ALogP 2.26, HBA 3, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): N#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: AJGLLPBWNPILPL-ABULVECESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP87
Assay: Inhibition of neutrophil elastase activation in beta-estradiol differentiated mouse EcoM-G cells after 24 hrs
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.4, ALogP 1.58, HBA 5, HBD 2, PSA 91.8, QED 0.88
Compound (SMILES): CCCCC(CC)C(=O)O
InChIKey: OBETXYAYXDNJHR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCC[C@H](CC)C(=O)O
InChIKey: OBETXYAYXDNJHR-ZETCQYMHSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCC[C@@H](CC)C(=O)O
InChIKey: OBETXYAYXDNJHR-SSDOTTSWSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(O)C(=O)Cc1ccccc1
InChIKey: BTNMPGBKDVTSJY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 164.16, ALogP 0.88, HBA 2, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): O=C(O)CCCCCCC(=O)O
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 174.2, ALogP 1.5, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: VPLAJGAMHNQZIY-ZBRFXRBCSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.52, ALogP 2.91, HBA 6, HBD 2, PSA 127.2, QED 0.7
Compound (SMILES): O=C(O)CCCC(=O)O
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 132.11, ALogP 0.33, HBA 2, HBD 2, PSA 74.6, QED 0.58
Compound (SMILES): O=C(O)C[S+]([O-])c1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIKey: WUJCZHVABXHBKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.37, ALogP 3.24, HBA 3, HBD 1, PSA 77.43, QED 0.58
Compound (SMILES): CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.N
InChIKey: XIRYSGIWTQTDST-VYFIMUGFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.31, ALogP 0.19, HBA 11, HBD 5, PSA 189.77, QED 0.25