lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1S2
InChIKey: FLHXBXVOIUXMRL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 278.35, ALogP 3.42, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CC2CCC1S2
InChIKey: SMRDMANDQOCEMF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 294.8, ALogP 3.93, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CN1CCC(N2CCc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: RKMQUAXCYSFRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 353.44, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CN1CCC(N2CCOc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: ZSGQFGGURANEFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.44, ALogP 3.37, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C2
InChIKey: DTWDCDSAKWSSGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.33, ALogP 1.93, HBA 3, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: IMRMDLZGICUAAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1S2
InChIKey: HLHMTIRJTBORDU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 260.36, ALogP 3.28, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CN1CCC(n2ccc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: DKDSMUOEMDNPTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 351.42, ALogP 4.3, HBA 3, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: VEYVECZRBNJMJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.61, ALogP 0.25, HBA 9, HBD 4, PSA 159.74, QED 0.25
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: OQPLYXBPXWMQLM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: IKALVLPAIVXDBO-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.58, ALogP 3.66, HBA 6, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): CN1CCN(/N=C(\S)Nc2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)CC1
InChIKey: ZDNCDNWZGWFVKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 492.63, ALogP -0.15, HBA 10, HBD 4, PSA 162.98, QED 0.24
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: KORCTUWODUQVTH-UKTHLTGXSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 266.3, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: LTXKLPPWYOFXIO-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 5.3, HBA 6, HBD 3, PSA 95.07, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)s1
InChIKey: UAWFPNAVZNTVLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.65, ALogP 0.02, HBA 10, HBD 4, PSA 168.97, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/N3CCOCC3)cc2)s1
InChIKey: VATZWJYBMQBVKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 479.59, ALogP -0.07, HBA 10, HBD 4, PSA 168.97, QED 0.25
Compound (SMILES): CCN(CC)c1cccc(NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1
InChIKey: YCDIUFZXJOHIGE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.58, ALogP 6.08, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12
InChIKey: ZHTQCPCDXKMMLU-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate measured after 30 mins by malachite green dye based inorganic phosphatase coupled absorbance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCNCC3)cc2)s1
InChIKey: HWADPEMDUDRDOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.66, ALogP -0.41, HBA 10, HBD 5, PSA 171.77, QED 0.18
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1S2
InChIKey: XDVKKPZOVYWLDP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 329.25, ALogP 4.59, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1S2
InChIKey: YFRZQRLMBALBGA-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.42, ALogP 4.43, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: GVTIVFCBPRVRQC-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 6.08, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2ccc(O)c(O)c12
InChIKey: RVOUOPDWADMVBA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3C)cc2C)cc1
InChIKey: VWAUJIOSZXJQCT-UHFFFAOYSA-N
Target: Basic phospholipase A2 PLA-A (SINGLE PROTEIN), Trimeresurus flavoviridis
UniProt: P59264
Assay: In vitro inhibitory concentration against phospholipase A2 of Trimeresurus flavoviridis venom
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 344.41, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BZPNVJGCQPADST-HSZRJFAPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: GBXCFQBRUJWAGV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.26, ALogP 3.58, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)OCCF)C(c1ccc(Br)cc1)C2
InChIKey: LEEXJBMYTWENTA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.26, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COc1cc(O)c2c(=O)c3cccc(O)c3oc2c1
InChIKey: IQIGECASJMDDMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIKey: XSKDODVTPLNVBZ-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 359.86, ALogP 3.61, HBA 4, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BSTGKAROMCRBDW-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 515.61, ALogP 3.49, HBA 6, HBD 3, PSA 124.52, QED 0.42
Compound (SMILES): O=[As](O)(O)c1ccccc1
InChIKey: LVKZSFMYNWRPJX-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydration assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 202.04
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)C1CCCNC1
InChIKey: VWCDOUQYWQELEV-BNGNXUGRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human melanocortin 3 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 594.22, ALogP 4.11, HBA 6, HBD 3, PSA 76.71, QED 0.29
Compound (SMILES): COc1cccc2c(=O)c3ccccc3oc12
InChIKey: SYEHHMRXODULBY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2ccccc2)cc(OC)c1
InChIKey: BIYGTLDPTJMNET-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCF)C(c1ccc(Br)cc1)C2
InChIKey: RXVOLFOXVDRZRI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 384.29, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1cccnc1
InChIKey: KCOGRZRTHYZEQU-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 588.18, ALogP 4.82, HBA 6, HBD 2, PSA 77.57, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1
InChIKey: AQAUYHNXROATLO-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.57, ALogP 1.43, HBA 7, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): O=C(O)C[C@H](c1cnc2ccccc2c1)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIKey: RBSUHEPCSZKVSP-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-OBFJEUQQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 14845.3 nM (pChEMBL 4.829999923706055)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: VLIANQRCIMWNHF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.24, ALogP 3.19, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIKey: DRKNLRWFPBQBFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [18F]PET binding to dopamine transporter of human brain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.24, ALogP 3.03, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): COc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: HGWDKWJYTURSFE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NHVBQFRBOVAUSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 260.36, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CN1C2CCC1C(C(=O)NCCF)C(c1ccc(I)cc1)C2
InChIKey: TYMDLSGAYXMOMK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.28, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CN1C2CCC1C(C(=O)OCCOS(=O)(=O)c1ccccc1)C(c1ccc(Br)cc1)C2
InChIKey: BTIOZVJLBATDGB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 508.43, ALogP 3.96, HBA 6, HBD 0, PSA 72.91, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccccc1C)C2=O
InChIKey: OODKBBXINVPVST-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 expressed in CHO cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.37, ALogP 3.99, HBA 2, HBD 0, PSA 26.3, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccc(O)cc1)C2=O
InChIKey: QXKFHJXUOCOYOF-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.34, ALogP 3.39, HBA 3, HBD 1, PSA 46.53, QED 0.94
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: ABZARQSFHNJRAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: AJVBWPQQXWRZHQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): O=C(OCCF)C1C(c2ccc(Br)cc2)CC2CCC1N2CCCF
InChIKey: XXLBWUCJODELRH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 416.31, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O
InChIKey: IXZZFNHTUJLXGK-XYOKQWHBSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.32, ALogP 5.95, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: VDXYEGLOBGVAHQ-RVDMUPIBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 293.37, ALogP 3.67, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3cccnn3)CC2)cc1
InChIKey: VYYGCURJBJPOTR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 679.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 339.44, ALogP 3.13, HBA 4, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CN1C2CCC1C(C(=O)OCCOS(=O)(=O)c1ccccc1)C(c1ccc(I)cc1)C2
InChIKey: DXDNFTZMINGRGD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 555.43, ALogP 3.81, HBA 6, HBD 0, PSA 72.91, QED 0.22
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: LMRGRSBZWRBHCS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 324.22, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccccc1Br)C2=O
InChIKey: ZHOQTMYSBFYMPC-GXDHUFHOSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.22, ALogP 4.67, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(O)cc1)C2=O
InChIKey: XQNOKJZNMHDSFF-GXDHUFHOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 280.32, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2CO)c1
InChIKey: DQSRCEFDWMQCCV-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 425.39, ALogP 3.12, HBA 8, HBD 3, PSA 139.32, QED 0.46
Compound (SMILES): CC1CN(CCOc2ccccc2Cc2ccccc2)CCO1
InChIKey: KNAMIYDBEIAANZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.42, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): NC1=NCCNCC1
InChIKey: IXHBPEZYQPMRPN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 113.16, ALogP -0.66, HBA 3, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: NVQDXWHJCOYHFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 372.51, ALogP 4.48, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CN1CC(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)Cc2ccccc21
InChIKey: JJAXPFWZGVIPSO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.68, ALogP 4.4, HBA 5, HBD 2, PSA 85.77, QED 0.55
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(C)c(C)c23)cc1O
InChIKey: NSSREJILCYZENK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 268.32, ALogP 3.1, HBA 5, HBD 2, PSA 62.45, QED 0.75
Compound (SMILES): Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2
InChIKey: LQESNGDPCQOCKO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 phosphorylation in human SY5Y cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 508.58, ALogP 3.59, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: AVUUCASFFDRBJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.5, ALogP 5.05, HBA 5, HBD 0, PSA 73.58, QED 0.44
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2N)c1
InChIKey: YTVRHCPRVOWGNG-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35821
Assay: Binding affinity for mouse protein-tyrosine phosphatase 1B (PTP1B) expressed in COS 7 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.38, ALogP 3.21, HBA 8, HBD 3, PSA 145.11, QED 0.5
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 238.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): Cc1cc2c(Nc3ccc(C)c(O)c3)ncnn2c1
InChIKey: BNJHLXRPLVJJDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): Cc1ccc(Nc2ncnn3c(C)ccc23)cc1O
InChIKey: QFAYCQKPUDKQJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIKey: MYRDIKPCKNULKX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor type 1A (MT1) expressed in NIH3T3 rat fibroblast cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 415.53, ALogP 5.37, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)c1
InChIKey: ZTLCIIHBZDCHAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): O=C1C2CCN(CC2)C1(CO)CO
InChIKey: RFBVBRVVOPAAFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 185.22, ALogP -1, HBA 4, HBD 2, PSA 60.77, QED 0.58
Compound (SMILES): c1ccc(Cc2ccccc2OCCCN2CCCC2)cc1
InChIKey: SECXHJRGBAZUCO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki = 2923 nM (pChEMBL 5.53000020980835)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): c1ccc(Cc2ccccc2NCCN2CCCC2)cc1
InChIKey: KMSBBZPJDRRRGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki = 4654 nM (pChEMBL 5.329999923706055)
Descriptors: MW 280.42, ALogP 3.79, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TZEASOQQKYRPBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 4222.7 nM (pChEMBL 5.369999885559082)
Descriptors: MW 381.36, ALogP 3.04, HBA 5, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: BSNBARNQHMJQEX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCC1CSCCC(N)=N1
InChIKey: SWOQAUBWIBZBLQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 172.3, ALogP 1.65, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CC(C)CC1CSCCC(N)=N1
InChIKey: KMFANDQFKVBAJW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 186.32, ALogP 1.9, HBA 3, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): CCCCC1CSCCC(N)=N1
InChIKey: FGUKFZPUKNZRSR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 186.32, ALogP 2.04, HBA 3, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccc(OC)cc2)C1
InChIKey: QWKYFMXJKILTAJ-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2A in rat
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SSGCBXCKJQWPJL-NIQZGXKPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Relative efficacy against phenylephrine precontracted tissue relaxation in Guinea pig aorta
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 561.4, ALogP 0.18, HBA 14, HBD 5, PSA 195.17, QED 0.2
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N\C2CCNC2)NC2CCCCC2)cc1
InChIKey: PDXOBKQWULUDRV-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.49, ALogP 5.02, HBA 3, HBD 4, PSA 77.55, QED 0.32
Compound (SMILES): Oc1c(Br)c(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br
InChIKey: LDMKXEGTHGJWLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 659.59, ALogP 7.76, HBA 2, HBD 1, PSA 29.46, QED 0.26
Compound (SMILES): NC1=NC(CO)CSCC1
InChIKey: LARUWSZSMYBJIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 160.24, ALogP -0.16, HBA 4, HBD 2, PSA 58.61, QED 0.56
Compound (SMILES): CC1CC(N)=NC2CCCCC2S1
InChIKey: VVZAZUVZXGVDOI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 198.33, ALogP 2.18, HBA 3, HBD 1, PSA 38.38, QED 0.65
Compound (SMILES): CCC1CSCCC(N)=N1
InChIKey: BJFMNSRYUNDINA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 158.27, ALogP 1.26, HBA 3, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: XGNBIYXILDDDQR-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.7
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccccc2OC)C1
InChIKey: VDFXNGPWAIBQSN-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2A in rat
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Cl)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OURJBCKOCLXZST-NIQZGXKPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 516.95, ALogP 0.08, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): CCCN(CCC)[C@@H]1COc2c(cccc2-c2ccccc2OC)C1
InChIKey: VDFXNGPWAIBQSN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2A in rat
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(C)(N)C/N=C(\Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: VOAHDPCQCTZCKL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human melanocortin 4 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.51, ALogP 5.39, HBA 3, HBD 4, PSA 91.54, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: MXDHYBKFGPNDFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.38, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CC1CN=C(N)CCS1
InChIKey: FACIWFABQIDLEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O
InChIKey: JHPFUTHPFNABKY-YTFOTSKYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: Ki = 3535 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.52, ALogP -0.52, HBA 5, HBD 4, PSA 147.62, QED 0.41
Compound (SMILES): CC1CSCCC(N)=N1
InChIKey: XAKJYXSNTIZTRW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): CC1CSCCN=C1N
InChIKey: QJWUYRKXIRMOHR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 144.24, ALogP 0.73, HBA 3, HBD 1, PSA 38.38, QED 0.54
Compound (SMILES): CC1CC(N)=NCCS1
InChIKey: JXQWNOBSLLRHKM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BFHVQDBLFZYJPG-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Inhibition of [3H]5-HT binding to rat 5-HT6 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 3.79, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccccc2)C1
InChIKey: OYEKUFKQGCYWCG-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 309.45, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]DPCPX binding to human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): Fc1ccc(Nc2ncnn3cccc23)cc1Cl
InChIKey: BCBRJDZMKPNHMU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.68, ALogP 3.27, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): CCC[C@H]1CSCCC(N)=N1
InChIKey: SWOQAUBWIBZBLQ-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 172.3, ALogP 1.65, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CCC[C@@H]1CSCCC(N)=N1
InChIKey: SWOQAUBWIBZBLQ-SSDOTTSWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 172.3, ALogP 1.65, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): NC1=NCCCOC1
InChIKey: WKPUJGILMQAMEH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 114.15, ALogP -0.24, HBA 3, HBD 1, PSA 47.61, QED 0.47
Compound (SMILES): NC1=NCCCSC1
InChIKey: GMUCRJMNMMHHFX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 130.22, ALogP 0.48, HBA 3, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2c(OC)cccc2OC)C1
InChIKey: UZMHRPBLJWVAII-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatum Dopamine receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.53, ALogP 5.35, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O
InChIKey: FONCZICQWCUXEB-RUZDIDTESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 559.53, ALogP 8.79, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): Cc1ccc2c(Nc3ccc(F)c(Cl)c3)ncnn12
InChIKey: VMQQVIVRWSLWHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78