lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1cncc2[nH]c3c(=O)n(CCC)c(=O)n(CCC)c3c12
InChIKey: LMDJIXVWEXHGAT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.42, ALogP 2.65, HBA 6, HBD 1, PSA 81.91, QED 0.71
Compound (SMILES): COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-HTAPYJJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)cc1
InChIKey: CYHAKLALLTXPRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.09, HBA 5, HBD 1, PSA 73.8, QED 0.57
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): CC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1.[Br-]
InChIKey: SNHZRZADGXRVTE-YSJJPGTISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 482.69, ALogP 5.74, HBA 5, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1OCCO
InChIKey: SMKHSRSPGAGESW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.9, ALogP 4.02, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: VHFPYVLKEYFCHH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 reductase activity expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 539.64, ALogP 4.64, HBA 8, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): c1ccc2c(c1)nc(CN1CCOCC1)n1c3ccccc3nc21
InChIKey: AVMOXRBLEWHGTH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.38, ALogP 2.87, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: MVUJEJSABJXBFQ-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.42, ALogP 2.49, HBA 5, HBD 2, PSA 90.01, QED 0.65
Compound (SMILES): N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OJOTVCSJHUDVKC-OIYPRRECSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): O=C(CN1CC2CCCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: JFBJCDPDVINJFX-MPRLKSRNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay in presence of 50% human serum
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 493.57, ALogP 3.74, HBA 5, HBD 3, PSA 103.43, QED 0.52
Compound (SMILES): N[C@H]1Cn2c(nc3ncccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: URSWBIWMGHFOFP-OIYPRRECSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): c1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: YTRPWVZGQUCPKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.25, ALogP 3.2, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: MLUVBFQPCVSGBZ-LMTLIKQPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.52, ALogP 4.22, HBA 2, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
InChIKey: BIODYGOZWZNCAG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human N-terminal -His6 tagged FAAH (32 to 579 residues) expressed in Escherichia coli BL21-AI preincubated for 5 mins followed by olamide substrate addition measured every 10 sec intervals for 30 mins by spectrophotometry
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 345.45, ALogP 4.72, HBA 2, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(Oc1ccc(Cl)c(Cl)c1)N1CCN2CCC1CC2
InChIKey: WBRGGQMRYYIKKQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.2, ALogP 3.27, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3ccccc3)c(Cl)nc12
InChIKey: ATJXEFUUCNCHAP-ZHACJKMWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 307.78, ALogP 5.09, HBA 2, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)N1CCN2CCC1CC2
InChIKey: MQZFLDZRBIKMGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 296.37, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc3ccc(C)cc3nc2Cl)cc1
InChIKey: CUUBGNVRGLJXDQ-JXMROGBWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 337.81, ALogP 5.1, HBA 3, HBD 0, PSA 39.19, QED 0.38
Compound (SMILES): O=S(=O)(NCc1cccs1)c1ccc(-c2nnc(SCc3ccccc3Cl)o2)cc1
InChIKey: ASJIAILLRMGHSE-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 478.02, ALogP 5.22, HBA 7, HBD 1, PSA 85.09, QED 0.35
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
InChIKey: FKRJCHJCHZWRJG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.48, ALogP 4.33, HBA 8, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1
InChIKey: SVSPQBLARSVTBK-NYYWCZLTSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.42, ALogP 4.09, HBA 4, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CCCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: MVIULGKBESUZEE-MSOLQXFVSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 5982 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.59, ALogP 4.76, HBA 5, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: DSUVCQQLIVKLSM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.52, ALogP 2.77, HBA 8, HBD 0, PSA 103.1, QED 0.41
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(F)F
InChIKey: ANONTXNDTZLCFJ-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.41, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GGUFZJIZPROIJW-MNOVXSKESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.4, ALogP 1.79, HBA 4, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: XDTTYXBUOAVNRJ-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.43, ALogP 1.84, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(OC(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: DSLBJZBRQKQEFC-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.31, ALogP 4.02, HBA 4, HBD 1, PSA 53.07, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: MAWFFLASSRQDMA-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.38, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(c4ccccc4)(N(C)C(C)=O)CC3)C(C)(C)C2)cc1
InChIKey: JASFWVIOOFYYRD-FWZXWOTPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.74, ALogP 6.67, HBA 4, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCCC4=O)CC3)C(C)(C)C2)cc1
InChIKey: HLGRHYKMFNEQSC-CZMKHNCBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 545.77, ALogP 6.07, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CN([C@@H]1CCC2=C(C1)C1C=CC=CC1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: DQHOYVVIVFHEBF-LSJNQWAISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.49, ALogP 2.76, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: RMJYPZJDYDKLTB-CZMKHNCBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 545.77, ALogP 5.72, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N(C)C)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: AKSPVPSPCDRFDG-RJRADHEHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.73, ALogP 5.19, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=C(c1ccccc1Cl)N(CC1CCC1)[C@H]1CCNC1
InChIKey: VQXNEYZVHJNUFJ-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 292.81, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4oc(-c5ccccc5)cc4c23)C(=O)N1
InChIKey: HJSVRZBFKFCGAZ-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.43, ALogP 4.86, HBA 4, HBD 2, PSA 54.27, QED 0.52
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1
InChIKey: VLCYASXBDSCXJI-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 290.43, ALogP 2.77, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c1
InChIKey: IKAZZNSWVQMULP-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.48, ALogP 4.67, HBA 5, HBD 2, PSA 63.25, QED 0.52
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CC1)[C@H]1CCNC1
InChIKey: NQUQUDJZIDCEFJ-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ISBSSBGEYIBVTO-TYKWNDPBSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): O=C(C1CCC1)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: DTBBOFHJHSCSAN-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): NC(=O)c1ccccc1Nc1ccccc1
InChIKey: JKWQUMKCVDUICQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 2.53, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CNC3CCCC3)c2C(C)C)cn1
InChIKey: BOWSGWFJDZSKQS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 409.96, ALogP 5.45, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CN[C@H]3CC[C@@H](F)C3)c2C(C)C)cn1
InChIKey: QDXKTBFIOVZINL-SJORKVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.96, ALogP 5.39, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ncc3c2)C2CCNCC2)cc1
InChIKey: KYMPTONVLFUIMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 306.41, ALogP 3.32, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): CC(c1ccccc1)N(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: CBKZFNTYOMFOLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.45, ALogP 4.49, HBA 2, HBD 2, PSA 31.06, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cn[nH]c2)c1)NC(=O)c1ccccc1
InChIKey: LHNTYJBNWWBALU-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.42, ALogP 2.06, HBA 4, HBD 3, PSA 110.67, QED 0.55
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CN(C)Cc1ccccc1)NC3=O
InChIKey: DJUGDBUCNZFFNS-HNNXBMFYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 381.5, ALogP 3.57, HBA 5, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): COc1cccc(COc2ccc3sc4c(c3c2)NC[C@@H](C)NC4=O)c1
InChIKey: URPBNNONUNUVHW-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 368.46, ALogP 4.03, HBA 5, HBD 2, PSA 59.59, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(C)(=O)=O)c12
InChIKey: FSIUHCOQNBURSE-VWLOTQADSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.69, ALogP 4.42, HBA 7, HBD 4, PSA 171.88, QED 0.21
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: RZICAEFRILRWER-NAYUSWPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced contraction
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 587.68, ALogP 3.7, HBA 6, HBD 4, PSA 141.41, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)c1nc2ccccc2[nH]1
InChIKey: GWTTXLQUCWNILJ-FMYROPPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 669.74, ALogP 2.16, HBA 9, HBD 7, PSA 232.46, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2[nH]1
InChIKey: GUWAGEJINYNLRX-FMYROPPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 624.75, ALogP 2.34, HBA 7, HBD 7, PSA 203.31, QED 0.06
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2nnco2)c1)NC(=O)c1ccccc1
InChIKey: ZRKTXOUQLJMAQT-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 1.72, HBA 6, HBD 2, PSA 120.91, QED 0.61
Compound (SMILES): COCCOc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: KCXYHUJEGPMBKM-SECBINFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 306.39, ALogP 2.47, HBA 5, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CC(C)COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: JJQNDXCUJRPPDT-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 304.42, ALogP 3.48, HBA 4, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): N#Cc1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: FJFCTBPGJGVZBJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 330.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.85, QED 0.76
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(F)cc1
InChIKey: GSMBUZIIESWCBC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-JGBNWTFRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1357.64
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)nn1
InChIKey: VSYWLXSRFUTNAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 610.78, ALogP 7.67, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-QTFUVMRISA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): CN(C)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: ASXAUJYQXWWWIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 23070 nM (pChEMBL 4.639999866485596)
Descriptors: MW 348.45, ALogP 3.33, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(F)c1
InChIKey: PLQNYRUXMGGNNC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.49, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CN(C)C(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: IUEIIGPXPHNOQO-ITKJHBIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.5, ALogP 2.02, HBA 6, HBD 2, PSA 82.47, QED 0.79
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: RGWHQCVHVJXOKC-SHYZEUOFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M184V mutant
Measurement: Kd = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.16, ALogP -1.18, HBA 12, HBD 6, PSA 250.19, QED 0.25
Compound (SMILES): C=C(Cl)CSC(=S)N(CC)CC
InChIKey: XJCLWVXTCRQIDI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.79, ALogP 3.1, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12)NO
InChIKey: VSVDNXSUROYWOP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.47, ALogP 5.05, HBA 6, HBD 4, PSA 167.19, QED 0.11
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): CN(C1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: UIDVVYFYTIPHHE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 422.55, ALogP 4.3, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)O
InChIKey: ITSGBPFMQAYNSO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.53, ALogP 5.28, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CN1CC[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HMOAZJHSXXENHE-QGZVFWFLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.84, ALogP 4.94, HBA 3, HBD 0, PSA 30.27, QED 0.74
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: PMSKZXYPUKICSQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.6, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): Cc1cccc(OCCCOc2ccc(CCC(=O)O)cc2)c1C
InChIKey: KEYKHKKAFOXBBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARbeta expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.41, ALogP 4.17, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: XIKWULOIMQVWSR-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.62, ALogP 2.16, HBA 8, HBD 3, PSA 158.6, QED 0.31
Compound (SMILES): N=C(NCCCCNS(=O)(=O)c1cccc2ccccc12)N1CCc2ccccc2C1
InChIKey: GDBBTMDOWJPPBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.58, ALogP 3.48, HBA 3, HBD 3, PSA 85.29, QED 0.3
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: UZSANIKXISYLDQ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant ECE1 by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.5, ALogP 2.48, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCCCOC)c1)C(C)C
InChIKey: VJOSOVQVENJMHT-QDSKXPNFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.69, ALogP 3.15, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: FBCAWJXDTWUBGJ-AHKZPQOWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 554.71, ALogP 2.45, HBA 7, HBD 3, PSA 112.9, QED 0.37
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: BFPPEQNMYUIWBA-XUZZJYLKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 566.65, ALogP 3.23, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
InChIKey: CACMTVGXYAZZNY-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.31, ALogP 2.84, HBA 5, HBD 3, PSA 128, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as stimulation of [3H]-arachidonic acid release
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.45, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: WKQPXLKFQLGQSM-NYYWCZLTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 269.3, ALogP 2.88, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)c1
InChIKey: SGGVEMFMEYMTCM-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.54, ALogP 3.15, HBA 6, HBD 4, PSA 100.05, QED 0.32
Compound (SMILES): O=C(Cc1cccnc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: QCTPSWCBGLXHAV-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.5, ALogP 2.54, HBA 6, HBD 4, PSA 103.71, QED 0.35
Compound (SMILES): CCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: PEGKTVODCSBWQI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.58, ALogP 4.1, HBA 4, HBD 2, PSA 94.91, QED 0.42
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4cccc(N)c4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: QAZVLWSSJSTKFI-HZPIKELBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 628.78, ALogP 3.46, HBA 7, HBD 5, PSA 171.47, QED 0.1
Compound (SMILES): CCCCc1ccc(CN(c2ccc(CCCC(=O)O)cc2)S(C)(=O)=O)cc1
InChIKey: HPSJSGKFRUZCFJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.54, ALogP 4.4, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: QXVFEIPAZSXRGM-DJJJIMSYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: WOHRHWDYFNWPNG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 468.58, ALogP 4.23, HBA 5, HBD 1, PSA 96.8, QED 0.5
Compound (SMILES): c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: QGWNGFYEPGNYNY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 2465 nM (pChEMBL 5.610000133514404)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(-c3cccc(C)n3)nc3ccccc23)ccn1
InChIKey: GQEJUXJAPUMCSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 4.45, HBA 5, HBD 1, PSA 63.59, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: OKTAHYIBQBPCBY-LICLKQGHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.31, ALogP 2.38, HBA 6, HBD 1, PSA 103.06, QED 0.5
Compound (SMILES): Cc1cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c1O
InChIKey: UZDOVKIBOJKBRO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 672.73, ALogP 6.46, HBA 8, HBD 8, PSA 179.58, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PKOKKGWFSDPGGQ-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.49, ALogP 4.35, HBA 6, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): Cc1cc2c(CCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(CCc3ccccc3)c(O)c(O)cc2c1O
InChIKey: BGXPXERSQBZILH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 586.68, ALogP 8.08, HBA 6, HBD 6, PSA 121.38, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PBODNFSXTGVHIU-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.48, ALogP 4.95, HBA 6, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: ZXLCWBVSUWKBBU-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.48, ALogP 6.27, HBA 5, HBD 2, PSA 67.15, QED 0.33
Compound (SMILES): C[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O
InChIKey: NFRNVFLIULAQST-ZETCQYMHSA-N
Target: Corticotropin releasing hormone receptor 2 (SINGLE PROTEIN), Sus scrofa
UniProt: B8Q4Z9
Assay: Displacement of [125I]sauvagine from CRF2 receptor in pig choroid plexus by rapid filtration technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.66, ALogP 5.52, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccccc3Cl)nc3ccccc23)n[nH]1
InChIKey: NQFJXYKOQSRMCX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(Sc3cccc(Cl)c3)nc3ccccc23)n[nH]1
InChIKey: IBWNGAFCNXNEDG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: ZGDGWVKORMETFB-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.53, ALogP 4.2, HBA 6, HBD 2, PSA 110.32, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)N4CCCC4)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: AOVQBOCWSBTAIM-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.57, ALogP 4.73, HBA 6, HBD 2, PSA 110.32, QED 0.37
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: MDGWFKBCHGOIRO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.53, ALogP 5.45, HBA 7, HBD 0, PSA 74.83, QED 0.3
Compound (SMILES): Cc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: KFVOKCIYVVCZGF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 519.53, ALogP 5.75, HBA 6, HBD 1, PSA 85.69, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: VPICTYHNLMNLMP-SOFGYWHQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl T315I mutant by TR-FRET assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 544.54, ALogP 5.79, HBA 8, HBD 2, PSA 102.55, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccncn1
InChIKey: LCFLTITYNXLCQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  2840 nM (pChEMBL 5.546999931335449)
Descriptors: MW 268.1, ALogP 3.04, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(N1CCC2(CCCCC2)C1)C1(c2ccccc2)CC1
InChIKey: KYTGICHJQRECNO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in Escherichia coli by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.42, ALogP 3.9, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1
InChIKey: AMVDNFIQANYLEW-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.67, ALogP 2.5, HBA 6, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): Cl.O=c1n(C[C@@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-DBKRXAPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC[C@]24CN(C)C[C@H]2CC[C@H]34)c1
InChIKey: AAYGPIMYNPLWPB-JRFVFWCSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 345.49, ALogP 4.93, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)NS(=O)(=O)CCC2
InChIKey: AAAWKNFGNGANRE-UKILVPOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 510.66, ALogP 2.8, HBA 6, HBD 4, PSA 112.46, QED 0.35
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIKey: SKTWFEGEMQWEMT-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: ZLLVQOSTXBHAIP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 416.51, ALogP 5.08, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CSc1nc(N)nc(-c2ccccc2)n1
InChIKey: WXNISKFTJGYTJO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.28, ALogP 1.84, HBA 5, HBD 1, PSA 64.69, QED 0.78