lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIKey: PFAGPIFFRLDBRN-PWJXVEHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 378.44, ALogP 2.42, HBA 4, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): C=CCS[S+]([O-])CC=C
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 162.28, ALogP 1.76, HBA 2, HBD 0, PSA 23.06, QED 0.35
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1
InChIKey: KTMXBAQZQLHSIQ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of recombinant HIPK1 after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-GDNBJRDFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MMNZRPLKXCXVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.36, ALogP 0.35, HBA 8, HBD 4, PSA 134.92, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: PYEFPDQFAZNXLI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2 in the presence of 100uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): C#CCCCCCCCCCCCCCCCC(=O)O
InChIKey: DZIILFGADWDKMF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
InChIKey: JBPMUXHYANUBMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.63, ALogP 5.37, HBA 7, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: ZHCXOELPVFPGHI-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human mononuclear cells assessed as inhibition of LPS-induced TNF-alpha production measured after 4 hrs in presence of LPS by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1
InChIKey: MOIWSUQWIOVGRH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 278.74, ALogP 1.6, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: LYJSJVYJLZOMCD-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 513.74, ALogP 7.75, HBA 5, HBD 2, PSA 79.53, QED 0.19
Compound (SMILES): Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIKey: OEBPANQZQGQPHF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.46, ALogP 0.33, HBA 9, HBD 2, PSA 122.64, QED 0.41
Compound (SMILES): CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
InChIKey: UISARWKNNNHPGI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
InChIKey: IILANYBHYYNGJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 381.5, ALogP 5.34, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCC1CCCC(CCP(C)(=O)O)N1
InChIKey: CDEPDWBJGIUHRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.56, ALogP 6.49, HBA 2, HBD 2, PSA 49.33, QED 0.25
Compound (SMILES): Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
InChIKey: JXKQHDZUZGKDGO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at human oxytocin receptor expressed in CHO cells by NFAT-luciferase gene reporter assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.89, ALogP 4.84, HBA 4, HBD 0, PSA 43.06, QED 0.48
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2CCc3ccccc3O2)cc1
InChIKey: GWYIZWZVKYKMGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing human Prostaglandin D2 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC(N)Cc2ccccc2F)cc1.O=C(O)C(F)(F)F
InChIKey: UDCBIFNDJPEZAH-ANQAEFHNSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.57, ALogP 2.02, HBA 6, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: BRTLZXPFXVSRKG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 391.58, ALogP 3.52, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIKey: PRUUCTGBHIGGOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 4.73, HBA 2, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
InChIKey: NGFCHDLVALKPTJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing human Prostaglandin D2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.46, ALogP 4.44, HBA 6, HBD 1, PSA 86.99, QED 0.47
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C2CCCCC2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: PBTYXQJFOTYICC-NRLBSVEQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 459.59, ALogP 2.69, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Cc3ccccc3O2)cc1
InChIKey: PUNPVQHDYGWYHY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing human Prostaglandin D2 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.48, ALogP 4.65, HBA 5, HBD 1, PSA 77.76, QED 0.47
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCOc2ccccc2)cc1
InChIKey: BCXKWNRNWURDCY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing human Prostaglandin D2 receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.47, ALogP 4.72, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-OAQYLSRUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-JOCHJYFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing human Prostaglandin D2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIKey: KIWODJBCHRADND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.47, ALogP 3.41, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: GMYFQAHYWIYNES-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.46, ALogP 1.44, HBA 9, HBD 5, PSA 149.82, QED 0.33
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing human Prostaglandin D2 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing human Prostaglandin D2 receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: AKUZHFVMXLJONR-PTTASYIOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 451.46, ALogP 3.41, HBA 3, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-GUAVJEOBSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QOSKKFYKYCGCSX-QZYAWNFYSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.54, ALogP 3.44, HBA 5, HBD 3, PSA 121.96, QED 0.22
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1
InChIKey: OOSKJUCSXNQQLG-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing human Prostaglandin D2 receptor
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(N)nc12
InChIKey: ZDVPLVAZUCNXKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 258.36, ALogP 4.02, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ATLUGIZVRICDDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 9.74 nM (pChEMBL 8.010000228881836)
Descriptors: MW 419.49, ALogP 1.99, HBA 10, HBD 2, PSA 113.64, QED 0.43
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NJQVZARFMYPNOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 0.271 nM (pChEMBL 9.569999694824219)
Descriptors: MW 441.45, ALogP 1.87, HBA 10, HBD 2, PSA 113.64, QED 0.46
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): C=CCS[S+]([O-])CC=C
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP-PCR-ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 162.28, ALogP 1.76, HBA 2, HBD 0, PSA 23.06, QED 0.35
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1
InChIKey: KTMXBAQZQLHSIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 after 1 hr
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-GDNBJRDFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MMNZRPLKXCXVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase7 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 309.36, ALogP 0.35, HBA 8, HBD 4, PSA 134.92, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: PYEFPDQFAZNXLI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): C#CCCCCCCCCCCCCCCCC(=O)O
InChIKey: DZIILFGADWDKMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
InChIKey: JBPMUXHYANUBMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 528.63, ALogP 5.37, HBA 7, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1
InChIKey: MOIWSUQWIOVGRH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor by functional assay
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 278.74, ALogP 1.6, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3984.4 nM (pChEMBL 5.400000095367432)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: LYJSJVYJLZOMCD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 513.74, ALogP 7.75, HBA 5, HBD 2, PSA 79.53, QED 0.19
Compound (SMILES): Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIKey: OEBPANQZQGQPHF-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.46, ALogP 0.33, HBA 9, HBD 2, PSA 122.64, QED 0.41
Compound (SMILES): CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
InChIKey: UISARWKNNNHPGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
InChIKey: IILANYBHYYNGJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 381.5, ALogP 5.34, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCC1CCCC(CCP(C)(=O)O)N1
InChIKey: CDEPDWBJGIUHRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.56, ALogP 6.49, HBA 2, HBD 2, PSA 49.33, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCC(P(=O)(O)O)C1
InChIKey: GFAWKWDBAGVYFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.25
Compound (SMILES): Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
InChIKey: JXKQHDZUZGKDGO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.89, ALogP 4.84, HBA 4, HBD 0, PSA 43.06, QED 0.48
Compound (SMILES): COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC(N)Cc2ccccc2F)cc1.O=C(O)C(F)(F)F
InChIKey: UDCBIFNDJPEZAH-ANQAEFHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 473.57, ALogP 2.02, HBA 6, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: BRTLZXPFXVSRKG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.58, ALogP 3.52, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIKey: PRUUCTGBHIGGOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 367.47, ALogP 4.73, HBA 2, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCOc2ccccc2)cc1
InChIKey: BCXKWNRNWURDCY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing human Prostaglandin D2 receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.47, ALogP 4.72, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIKey: KIWODJBCHRADND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.47, ALogP 3.41, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: GMYFQAHYWIYNES-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.46, ALogP 1.44, HBA 9, HBD 5, PSA 149.82, QED 0.33
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-QFIPXVFZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-GUAVJEOBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QOSKKFYKYCGCSX-QZYAWNFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.54, ALogP 3.44, HBA 5, HBD 3, PSA 121.96, QED 0.22
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ATLUGIZVRICDDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.49, ALogP 1.99, HBA 10, HBD 2, PSA 113.64, QED 0.43
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NJQVZARFMYPNOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 441.45, ALogP 1.87, HBA 10, HBD 2, PSA 113.64, QED 0.46
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): C=CCS[S+]([O-])CC=C
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N
Target: Mitochondrial 2-oxodicarboxylate carrier (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQT8
Assay: Inhibition of ODC (unknown origin) expressed in Escherichia coli after 30 mins in presence of [1-14C] L-ornithine by liquid scintillation counter analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 162.28, ALogP 1.76, HBA 2, HBD 0, PSA 23.06, QED 0.35
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1
InChIKey: KTMXBAQZQLHSIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of recombinant YES after 1 hr
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-GDNBJRDFSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate).
Measurement: IC50 = 5803 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MMNZRPLKXCXVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 309.36, ALogP 0.35, HBA 8, HBD 4, PSA 134.92, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: PYEFPDQFAZNXLI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): C#CCCCCCCCCCCCCCCCC(=O)O
InChIKey: DZIILFGADWDKMF-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
InChIKey: JBPMUXHYANUBMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.63, ALogP 5.37, HBA 7, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I-alpha]-Bungarotoxin from alpha-7 nAChR in rat hippocampal membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1
InChIKey: MOIWSUQWIOVGRH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 278.74, ALogP 1.6, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3312.5 nM (pChEMBL 5.480000019073486)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: LYJSJVYJLZOMCD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.74, ALogP 7.75, HBA 5, HBD 2, PSA 79.53, QED 0.19
Compound (SMILES): Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIKey: OEBPANQZQGQPHF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.46, ALogP 0.33, HBA 9, HBD 2, PSA 122.64, QED 0.41
Compound (SMILES): CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
InChIKey: UISARWKNNNHPGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
InChIKey: IILANYBHYYNGJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 381.5, ALogP 5.34, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCC1CCCC(CCP(C)(=O)O)N1
InChIKey: CDEPDWBJGIUHRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 373.56, ALogP 6.49, HBA 2, HBD 2, PSA 49.33, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCC(P(=O)(O)O)C1
InChIKey: GFAWKWDBAGVYFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.25
Compound (SMILES): Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
InChIKey: JXKQHDZUZGKDGO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Activity at human vasopressin V1a receptor expressed in CHO cells by NFAT-luciferase gene reporter assay
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.89, ALogP 4.84, HBA 4, HBD 0, PSA 43.06, QED 0.48
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: BRTLZXPFXVSRKG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 391.58, ALogP 3.52, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIKey: PRUUCTGBHIGGOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 367.47, ALogP 4.73, HBA 2, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIKey: KIWODJBCHRADND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 411.47, ALogP 3.41, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: GMYFQAHYWIYNES-PFKOEMKTSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11167
Assay: Inhibition of GLUT1-mediated [3H]2-deoxy-glucose uptake in rat L6 cells after 15 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.46, ALogP 1.44, HBA 9, HBD 5, PSA 149.82, QED 0.33
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-QFIPXVFZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human TP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ATLUGIZVRICDDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 419.49, ALogP 1.99, HBA 10, HBD 2, PSA 113.64, QED 0.43
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NJQVZARFMYPNOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.45, ALogP 1.87, HBA 10, HBD 2, PSA 113.64, QED 0.46
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MMNZRPLKXCXVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.36, ALogP 0.35, HBA 8, HBD 4, PSA 134.92, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: PYEFPDQFAZNXLI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): C#CCCCCCCCCCCCCCCCC(=O)O
InChIKey: DZIILFGADWDKMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.31