lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIKey: VNALGUCXZDFIMG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 384.44, ALogP 2.93, HBA 7, HBD 2, PSA 84.73, QED 0.52
Compound (SMILES): Cn1cnc2c(NCCNCCO)nc3sc(-c4ccc(F)cc4)nc3c21
InChIKey: KMSKRTSNTUEYNV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.46, ALogP 2.38, HBA 8, HBD 3, PSA 87.89, QED 0.42
Compound (SMILES): Cn1cnc2c(NCCN3CCCCC3)nc3sc(-c4ccc(F)cc4)nc3c21
InChIKey: WQZIUFDFVZZTNJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 410.52, ALogP 4.28, HBA 7, HBD 1, PSA 58.87, QED 0.53
Compound (SMILES): CNc1nc2sc(-c3ccc(F)c(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: OVRYPMYUYZDOTH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.44, ALogP 3.06, HBA 7, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): CNc1nc2sc(-c3ccc(F)c(CNS(C)(=O)=O)c3)nc2c2c1ncn2C
InChIKey: HDEISUCZANRSRN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.5, ALogP 2.48, HBA 8, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N[C@H](C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-SNVBAGLBSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(C)O)nc2N)cc1I
InChIKey: LASOJZQWBVFRTA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(O)CO)nc2N)cc1I
InChIKey: VRXIVUXLYYNEHC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(CO)CO)nc2N)cc1I
InChIKey: FMZYBGJNDNHQHB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.33, ALogP 2.6, HBA 8, HBD 4, PSA 122.75, QED 0.4
Compound (SMILES): Nc1ccnc(N2CCC(N(C(=O)C3CC3)c3ccccn3)CC2)c1
InChIKey: ADEMYEDPMWTMAN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.47, HBA 5, HBD 1, PSA 75.35, QED 0.93
Compound (SMILES): COc1ccc(-n2c(=O)n(C3CCN(c4cc(N)ccn4)CC3)c3ncccc32)cc1
InChIKey: NIOUSQZJYWLFCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 416.49, ALogP 3.01, HBA 8, HBD 1, PSA 91.2, QED 0.55
Compound (SMILES): Nc1ccnc(N2CCC(n3c(=O)n(-c4ccccc4)c4cccnc43)CC2)c1
InChIKey: WPXGNLXJEOWBMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.46, ALogP 3.01, HBA 7, HBD 1, PSA 81.97, QED 0.59
Compound (SMILES): Nc1ccnc(N2CCC(n3c(=O)n(Cc4ccccc4)c4cccnc43)CC2)c1
InChIKey: ATDBQUVNASLGBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.49, ALogP 3.07, HBA 7, HBD 1, PSA 81.97, QED 0.57
Compound (SMILES): Nc1ccnc(N2CCC(n3c(=O)n(CC4CC4)c4cccnc43)CC2)c1
InChIKey: RIPIWVOJURKQMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.45, ALogP 2.43, HBA 7, HBD 1, PSA 81.97, QED 0.77
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2COC2)C1.O=C(O)C(F)(F)F
InChIKey: RAAAWKNIGOGHTK-VWJDFLIZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.44, ALogP 4.52, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCOC2)C1
InChIKey: SXZRMNRXSVRGOA-DRPMKMPGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 480.49, ALogP 5.3, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Clc1cccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cc2)c1Cl
InChIKey: RNXVARWUSHFJMA-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor transfected in HEK cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.33, ALogP 6.23, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): C[C@@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: KWVOXKDNAQPLPP-QGZVFWFLSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.69, ALogP 4.8, HBA 6, HBD 3, PSA 102.3, QED 0.33
Compound (SMILES): C[C@H](NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: MUAICZWSFWUFNA-INIZCTEOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.67, ALogP 4.46, HBA 6, HBD 4, PSA 111.09, QED 0.3
Compound (SMILES): C[C@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: KWVOXKDNAQPLPP-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.69, ALogP 4.8, HBA 6, HBD 3, PSA 102.3, QED 0.33
Compound (SMILES): CN(C)CCN(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: MCTMVANAYQPALM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 495.65, ALogP 2.93, HBA 7, HBD 3, PSA 105.54, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: VQHFOIQFTUFCRK-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of rat microsomal Delta-5-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 512.4, ALogP 4.52, HBA 7, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): COCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: UOTWZVLZNWFPOS-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 in presence of 1 uM ATP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.36, ALogP 2.69, HBA 5, HBD 2, PSA 84.34, QED 0.58
Compound (SMILES): N[C@H]1CC[C@H](Nc2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: GPICQYUBSFLTRN-OIQFLZLASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 in presence of 1 uM ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.41, ALogP 2.92, HBA 5, HBD 3, PSA 101.13, QED 0.72
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: JBRXERAIDOFGSA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.45, ALogP 2.92, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): CNc1nc2sc(-c3cccc(CNS(C)(=O)=O)c3)nc2c2c1ncn2C
InChIKey: POVJWLXOAPPGME-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.51, ALogP 2.34, HBA 8, HBD 2, PSA 101.8, QED 0.53
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(=O)c4ccno4)c3)nc2c2c1ncn2C
InChIKey: WNGJERNTBXVHHJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.47, ALogP 3.2, HBA 9, HBD 2, PSA 110.76, QED 0.45
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(=O)c4csnn4)c3)nc2c2c1ncn2C
InChIKey: IXXYZROLDGZZKB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.53, ALogP 3.07, HBA 10, HBD 2, PSA 110.51, QED 0.44
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)(C)CO)nc2N)cc1I
InChIKey: OLLXXVGRMYIESK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 472.33, ALogP 3.77, HBA 7, HBD 3, PSA 102.52, QED 0.53
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(C)(CO)CO)nc2N)cc1I
InChIKey: KBKWHSURESTDNZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.35, ALogP 2.99, HBA 8, HBD 4, PSA 122.75, QED 0.39
Compound (SMILES): COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC
InChIKey: KEEYRKYKLYARHO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N
InChIKey: VGDDISWEMMUAON-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.35, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.87
Compound (SMILES): CCCc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N
InChIKey: RSAYXWLOHLCKLF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: PYNPWUIBJMVRIG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.38, ALogP 2.37, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(c2cc(N)ccn2)CC1
InChIKey: HHUZCRCCGCQHQE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 2.79, HBA 4, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): c1cncc(N2CC3CNC3C2)c1
InChIKey: UYZGGVMCTYTMRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Clc1ccc(N2CCC3(CCN3)C2)cn1
InChIKey: JGNWYPPUUWHRGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CCN3)C2)c1
InChIKey: KBMDSSLZTMXSDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3(CCCN3)C2)cn1
InChIKey: IQMOKOUVFKGBSZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.73, ALogP 2.07, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2)C1
InChIKey: DGIOQDYTHUIYCG-CTNGQTDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 480.49, ALogP 5.3, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCSCC2)C1
InChIKey: NKLAOPBORRSLGF-CTNGQTDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 496.56, ALogP 6.02, HBA 3, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCSC2)C1
InChIKey: LDHNBNIJFIOQER-IKCNDWCXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 482.53, ALogP 5.63, HBA 3, HBD 2, PSA 41.13, QED 0.52
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCCCC3)ccc21
InChIKey: GOIGYVCVLJOCLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.62, ALogP 3.92, HBA 6, HBD 3, PSA 102.3, QED 0.39
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCCCC3CO)ccc21
InChIKey: KMBKOQFKVOAXOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 508.65, ALogP 3.28, HBA 7, HBD 4, PSA 122.53, QED 0.31
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCOCC3)ccc21
InChIKey: PRGUDNWYEAHEQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.59, ALogP 2.77, HBA 7, HBD 3, PSA 111.53, QED 0.39
Compound (SMILES): CC1COCC(C)N1Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: YHPAJLKMWLZGMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 508.65, ALogP 3.54, HBA 7, HBD 3, PSA 111.53, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: FPQQMWRUQKWZCF-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of rat microsomal Delta-6-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 511.41, ALogP 5.13, HBA 6, HBD 2, PSA 85.25, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: FTECHNJBVQKRNG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 510.52, ALogP 4.84, HBA 6, HBD 2, PSA 85.25, QED 0.35
Compound (SMILES): CN1CCCN(c2cccc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: BLWKVHOHRHEESG-MDZDMXLPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 in presence of 1 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.42, ALogP 2.99, HBA 4, HBD 1, PSA 56.67, QED 0.87
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C2CC2)cc1OC
InChIKey: BOIPSMBURQLWPD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.36, ALogP 2.13, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(CC(C)C)cc1OC
InChIKey: MFFLGGCSVHXZGW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 2.45, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C(C)(C)C)cc1OC
InChIKey: CGQOAPADKHJRND-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 2.55, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C2CCC2)cc1OC
InChIKey: YXFWFTUMJXICLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.52, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(C(C)C)c(C(O)c2cnc(N)nc2N)cc1OC
InChIKey: MXKBJDXIQUUHLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 1.86, HBA 7, HBD 3, PSA 116.51, QED 0.77
Compound (SMILES): COc1cc(C(=O)c2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: PUNZBSLUOYSTIG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 2.01, HBA 7, HBD 2, PSA 113.35, QED 0.81
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1ccc(N2CCC3(CCNC3)C2)cn1
InChIKey: RVRWHEINTYMPOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.73, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): c1cncc(N2CCC3(CCNC3)C2)c1
InChIKey: VDJKJWWRXHDLDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc3C2)C1
InChIKey: QOFTUMGVBJWMAB-NUJYYHISSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526.57, ALogP 6.68, HBA 2, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCC(O)C3)ccc21
InChIKey: LSEPNYIMWPZFLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.59, ALogP 2.5, HBA 7, HBD 4, PSA 122.53, QED 0.34
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): C[C@H](Cc1cccc(F)c1)Oc1nc(N2CCNC[C@H]2C)ncc1F
InChIKey: QFPUYOAZKKYGQE-CHWSQXEVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 348.4, ALogP 2.56, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: KDRGWBDOBCLUSE-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of rat microsomal Delta-6-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 544.96, ALogP 5.49, HBA 6, HBD 2, PSA 85.25, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]cn5)CC4)cccc3[nH]2)cc1
InChIKey: KANRBFACLYALQN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.56, ALogP 4.57, HBA 4, HBD 2, PSA 63.84, QED 0.51
Compound (SMILES): Cn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1
InChIKey: PECLKWGUHAWPOK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.58, ALogP 4.58, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
InChIKey: IXLLRNNFUYEADZ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.51, ALogP 3.55, HBA 4, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: VPOAOMZJBPMBQS-VQTJNVASSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.51, ALogP 2.89, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): CCc1cc(OC)c(OC)cc1CCc1cnc(N)nc1N
InChIKey: GLAOXCGINXQGJD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): CCc1cc(OC)c(OC)cc1Oc1cnc(N)nc1N
InChIKey: LPTNABSKOFMFNP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 290.32, ALogP 2.01, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: QVZLKMLKJOKUHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 304.35, ALogP 2.57, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): CC(C)c1ccccc1Oc1cnc(N)nc1N
InChIKey: YILCHFFZMXESIM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.3, ALogP 2.56, HBA 5, HBD 2, PSA 87.05, QED 0.87
Compound (SMILES): COc1ccc(C(C)C)c(Oc2cnc(N)nc2N)c1
InChIKey: JIAVFCRYYYAQPY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.32, ALogP 2.57, HBA 6, HBD 2, PSA 96.28, QED 0.89
Compound (SMILES): COc1ccc(Oc2cnc(N)nc2N)c(C(C)C)c1
InChIKey: HIKYTWIVLKHYIM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.32, ALogP 2.57, HBA 6, HBD 2, PSA 96.28, QED 0.89
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1Br
InChIKey: UXZIOQCGIFBABV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.22, ALogP 3.33, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc32)C1
InChIKey: YYRQKVPZQIKPRY-KYPFDINASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 512.54, ALogP 6.81, HBA 2, HBD 2, PSA 41.13, QED 0.42
Compound (SMILES): CC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: AWFVUZFXTNVVQX-YYKXFKMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): CCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: GWYSPLBUEQXDCT-LIIWEDMYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.55, ALogP 5.94, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): Clc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c(Cl)c1
InChIKey: UEQFDKPJVORYNS-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 5.71, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: LKHLISSSJLKIRH-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of rat microsomal Delta-5-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 513.39, ALogP 3.92, HBA 8, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c[nH]1
InChIKey: YZHWAWRQSQQTQX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 428.58, ALogP 4.88, HBA 4, HBD 2, PSA 63.84, QED 0.49
Compound (SMILES): Cc1ncoc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIKey: CRGWNCVWUAJNON-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.57, ALogP 5.15, HBA 5, HBD 1, PSA 61.19, QED 0.49
Compound (SMILES): Cc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1
InChIKey: ZDEXJNDRVBEXFC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.6, ALogP 5.45, HBA 5, HBD 1, PSA 61.19, QED 0.45
Compound (SMILES): CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: LRIXMTVCKAOMMS-INIZCTEOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 436.84, ALogP 3.42, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZCPAKJKFPGVKMN-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.47, ALogP 2.13, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ncccc2c1
InChIKey: AQBINFRWIVSTNH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.5, ALogP 2.94, HBA 5, HBD 2, PSA 83.02, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C1=CCc2ccccc2C1
InChIKey: HYEQNCDCGUCNIZ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 416.53, ALogP 2.81, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1I
InChIKey: DUWZFANLTWXYCX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1-c1ccc(F)cc1
InChIKey: WRLPRSJDJPPCQU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.41, ALogP 4.37, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1C#N
InChIKey: CAEAPEFQIXQAMJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.44, HBA 7, HBD 2, PSA 120.07, QED 0.89
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C
InChIKey: IBCZHROKDLOJJF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 288.35, ALogP 2.87, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): CCc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: GNXVOAVSOLSRGY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.38, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(C)C
InChIKey: SXAAXDVCLIWUTC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.41, ALogP 3.69, HBA 6, HBD 2, PSA 96.28, QED 0.87
Compound (SMILES): CCCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: GAWLGGFBSVEUMN-FRYXHQTHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 522.57, ALogP 6.33, HBA 3, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2C2CC2)C1
InChIKey: UREWEIQWMRXCFY-BSYXDCGDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 520.56, ALogP 5.94, HBA 3, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2O)C1
InChIKey: LMJUMWUXZFVMGC-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 496.49, ALogP 4.27, HBA 4, HBD 3, PSA 70.59, QED 0.51
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: YWPTTYPLPQAACL-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 498.48, ALogP 5.25, HBA 3, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): CCc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1
InChIKey: VJPITLUFYXRZSJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 457.62, ALogP 5.71, HBA 5, HBD 1, PSA 61.19, QED 0.42
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)o1
InChIKey: LQRMQFOHQSAEJO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.62, ALogP 5.71, HBA 5, HBD 1, PSA 61.19, QED 0.42
Compound (SMILES): CCc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)s1
InChIKey: IUORVMGQLLUQHC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.69, ALogP 6.18, HBA 5, HBD 1, PSA 48.05, QED 0.38
Compound (SMILES): CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: FPFNQOKNVBGPTM-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.28, ALogP 4.07, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: JLCBKZPEUMOYQE-KRWDZBQOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 450.87, ALogP 3.73, HBA 4, HBD 2, PSA 86.71, QED 0.73
Compound (SMILES): CCN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: BAYWCFNEQZVNCY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.31, ALogP 4.46, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CC(O)(C(=O)Nc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)cc1Cl)C(F)(F)F
InChIKey: XUPXFYHPDJNHNA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.38, ALogP 5.64, HBA 4, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2cc(F)ccc2c1
InChIKey: RNRZZDOZBGNGSH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.5, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)cc1
InChIKey: IISXBFMJBUQZEA-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.92, ALogP 3.36, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccccc1
InChIKey: HWWMBMTVBODZCC-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 4.23, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: VIEFFPUQDBQGEW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 298.35, ALogP 2.55, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1F
InChIKey: VOSYPTXKTNWRPD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.31, ALogP 2.7, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1Cl
InChIKey: HGARQXXUVFFGNI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.77, ALogP 3.22, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1Br
InChIKey: BXDKERQVHSVAEI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.22, ALogP 3.33, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: SWTDXRPWKGXCPJ-YBEGLDIGSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2C(F)(F)F)C1
InChIKey: WMVMUQCYXDEMDE-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 548.49, ALogP 6.09, HBA 3, HBD 2, PSA 50.36, QED 0.42
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2(O)C(F)(F)F)C1
InChIKey: IYIVYZAPALGUHJ-OMZYAQQMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 564.49, ALogP 5.21, HBA 4, HBD 3, PSA 70.59, QED 0.42
Compound (SMILES): CC1CC(N[C@@H]2CC[C@@](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C2)CCO1
InChIKey: BKYSDHKFCYGRPX-MOJODFHGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.52, ALogP 5.69, HBA 3, HBD 2, PSA 50.36, QED 0.5
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2(C)C)C1
InChIKey: MKWXOPNMYPINDJ-HUJVSABWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.55, ALogP 5.94, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): CC(O)(C(=O)Nc1ccc(N(CC2CC2)S(=O)(=O)c2ccccc2Cl)cc1Cl)C(F)(F)F
InChIKey: BFQFDUADWFMIBS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 511.35, ALogP 4.85, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): C=CCN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: NPQCUKWVPMFTSZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 497.32, ALogP 4.63, HBA 4, HBD 2, PSA 86.71, QED 0.55