lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: BEYABHAZRRWMOS-DGPALRBDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 553.66, ALogP 6.59, HBA 4, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](CC(C)C)OCc2ccccc2)c(C)c1
InChIKey: QJRLNLGIDHDESH-BHYZAODMSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 581.71, ALogP 7.22, HBA 4, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N(CC2CC2)CC2CCCO2)cc1
InChIKey: LNKKBPHASIKCOF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 365.47, ALogP 4.39, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC2CC2)CC2CCCO2)cc1
InChIKey: BRUMRVHYUJSDAO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.54, ALogP 3.79, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): N#Cc1ccccc1-c1ccc(C(=O)N(CC2CC2)CC2CCCO2)cc1
InChIKey: RCODJHGOJWANAW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.46, ALogP 4.26, HBA 3, HBD 0, PSA 53.33, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N(CC2CC2)CC2CCCO2)ccc1-c1ccccc1
InChIKey: HDBSZQAXQQMBHC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.47, ALogP 4.69, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1C(=O)N(CC1CC1)CC1CCCO1
InChIKey: NMKOUMAHQJAWQP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.47, ALogP 4.69, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: BTUWHHFNOHVCMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by competitive radioligand binding assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 539.64, ALogP 5.82, HBA 6, HBD 2, PSA 103.45, QED 0.28
Compound (SMILES): Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: UVESBJXBNNCHGR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by competitive radioligand binding assay
Measurement: IC50 = 5319 nM (pChEMBL 5.269999980926514)
Descriptors: MW 578.68, ALogP 5.75, HBA 9, HBD 2, PSA 126.8, QED 0.26
Compound (SMILES): Oc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: QZAVQVPYZPNEQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by competitive radioligand binding assay
Measurement: IC50 = 5312 nM (pChEMBL 5.28000020980835)
Descriptors: MW 579.67, ALogP 5.88, HBA 9, HBD 2, PSA 121.01, QED 0.25
Compound (SMILES): Sc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: QURASFLBSZXYIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 595.74, ALogP 6.46, HBA 9, HBD 2, PSA 100.78, QED 0.21
Compound (SMILES): NC(=O)Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: YTZVNXUWNDRIBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 621.71, ALogP 5.66, HBA 9, HBD 3, PSA 155.9, QED 0.21
Compound (SMILES): c1ccc(-c2cc3c(ccn4cnnc34)nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: CQWLALVPQNJOGT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by competitive radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.67, ALogP 6.17, HBA 8, HBD 1, PSA 100.78, QED 0.26
Compound (SMILES): Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: LTQUYIDRVVZZIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by competitive radioligand binding assay
Measurement: IC50 = 2778 nM (pChEMBL 5.559999942779541)
Descriptors: MW 577.7, ALogP 6.48, HBA 8, HBD 1, PSA 100.78, QED 0.24
Compound (SMILES): ClCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: LYZNFELLVFJDML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by competitive radioligand binding assay
Measurement: IC50 = 2018 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.14, ALogP 6.91, HBA 8, HBD 1, PSA 100.78, QED 0.2
Compound (SMILES): CN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7n[nH]c(-c8ccccn8)n7)CC6)cc5)nc4ccn23)CC1
InChIKey: RZYIGEQNJODIFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 675.84, ALogP 5.92, HBA 10, HBD 1, PSA 107.26, QED 0.21
Compound (SMILES): OCCNCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: VAUFUYIXMLRDFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 636.76, ALogP 5.25, HBA 10, HBD 3, PSA 133.04, QED 0.17
Compound (SMILES): Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12
InChIKey: SOQCDPYLBRSPBU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 577.7, ALogP 6.29, HBA 9, HBD 1, PSA 103.05, QED 0.25
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4cccc(N(C)C)c4)c(C(N)=O)s3)c2cc1OC
InChIKey: OKLYPNBPHHIICB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.54, ALogP 3.85, HBA 8, HBD 1, PSA 91.84, QED 0.44
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4cccc(N)c4)c(C(N)=O)s3)c2cc1OC
InChIKey: ZLNYTTROVPFOPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.48, ALogP 3.36, HBA 8, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4cccc(C#N)c4)c(C(N)=O)s3)c2cc1OC
InChIKey: QEGCURQNODRWMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 434.48, ALogP 3.65, HBA 8, HBD 1, PSA 112.39, QED 0.48
Compound (SMILES): COc1ccc(COc2cc(-n3cnc4cc(OC)c(OC)cc43)sc2C(N)=O)cc1
InChIKey: SBNGSSJCJRSCAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.49, ALogP 3.79, HBA 8, HBD 1, PSA 97.83, QED 0.45
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: RQXOBAMSPDGWSL-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): COc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1O
InChIKey: KKMLIJHOUUKCSW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cncc(Cl)c1
InChIKey: BRXRKONANZSXNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.91, ALogP 5.35, HBA 4, HBD 2, PSA 94.88, QED 0.57
Compound (SMILES): CNC(=O)c1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1
InChIKey: GRFUURIESZVTKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.52, ALogP 4.06, HBA 5, HBD 3, PSA 123.98, QED 0.52
Compound (SMILES): COc1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1
InChIKey: GJFXODQPYBBWHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.49, ALogP 4.7, HBA 5, HBD 2, PSA 104.11, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1
InChIKey: MBWXQGCBVPJPQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.93, ALogP 4.93, HBA 5, HBD 3, PSA 120.9, QED 0.51
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccccc1O
InChIKey: WIJXJAZNEMYMOR-LICLKQGHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activation of human mGluR4 expressed in CHO cells coexpressing Gqi5 protein assessed as potentiation of glutamate-induced response
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 278.31, ALogP 3.09, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(F)cc1
InChIKey: RNWMPXWQZJHDBY-VCHYOVAHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activation of human mGluR4 expressed in CHO cells coexpressing Gqi5 protein assessed as potentiation of glutamate-induced response
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.31, ALogP 3.52, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccccc1
InChIKey: TYNRSAJVNXKENV-GZTJUZNOSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activation of human mGluR4 expressed in CHO cells coexpressing Gqi5 protein assessed as potentiation of glutamate-induced response
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3NC2C(C)c2ccccc2)cc1
InChIKey: QZAOSZVJAXUJFE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activation of human mGluR4 expressed in CHO cells coexpressing Gqi5 protein assessed as potentiation of glutamate-induced response
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.44, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(c1ccccc1)C1Nc2ccccc2C(=O)N1c1cccc(F)c1
InChIKey: FYZFBWGIHKEOHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activation of human mGluR4 expressed in CHO cells coexpressing Gqi5 protein assessed as potentiation of glutamate-induced response
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 5.03, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-MRXNPFEDSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human lung HIS-tagged Mnk1 transfected in Sf9 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): CCc1c2[n+](cc3c(OCc4ccc(F)cc4C(F)(F)F)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: VYHDOTGIXOTTSG-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 542.55, ALogP 6.68, HBA 4, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): CCc1c2[n+](cc3c(OCc4cc([N+](=O)[O-])ccc4OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: FHAACPPRQNLHIY-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 531.59, ALogP 5.43, HBA 7, HBD 0, PSA 93.17, QED 0.16
Compound (SMILES): CCc1c2[n+](cc3c(OCc4cc(C)ccc4[N+](=O)[O-])c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: CQGRKHJHSOECSC-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 515.59, ALogP 5.73, HBA 6, HBD 0, PSA 83.94, QED 0.17
Compound (SMILES): Cc1cc(NCC(=O)NC(c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl
InChIKey: GIFLHDNYKQMLOA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 484.36, ALogP 6.01, HBA 4, HBD 3, PSA 74.25, QED 0.31
Compound (SMILES): O=C(CNCc1ccccc1)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: BDBGRVUQOOZVBJ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.91, ALogP 4.73, HBA 4, HBD 3, PSA 74.25, QED 0.38
Compound (SMILES): CN(CC(=O)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O)c1ccccc1
InChIKey: SCNAWHFIKKBCAN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.91, ALogP 5.07, HBA 4, HBD 2, PSA 65.46, QED 0.43
Compound (SMILES): CN(CC(=O)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1
InChIKey: QARMMFGESFOXIO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 463.94, ALogP 5.07, HBA 4, HBD 2, PSA 65.46, QED 0.4
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN2CCOCC2)cc1)C(=O)Cc1ccccc1
InChIKey: PPOMBOJOMLCKKD-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.63, ALogP 4.79, HBA 4, HBD 0, PSA 42.01, QED 0.38
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN2CCCCC2)cc1)C(=O)Cc1ccccc1
InChIKey: VRJLPGDOCGOEPA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.66, ALogP 5.95, HBA 3, HBD 0, PSA 32.78, QED 0.32
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN(C)CCN(C)C)cc1)C(=O)Cc1ccccc1
InChIKey: VENNTGAOEMSNFB-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 487.69, ALogP 4.95, HBA 4, HBD 0, PSA 36.02, QED 0.3
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(C(=O)N2CCNCC2)cc1)C(=O)Cc1ccccc1
InChIKey: XIMCNBZXXDFXEO-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 485.63, ALogP 4.01, HBA 4, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1.[Na+]
InChIKey: WRFGULVFUGRQKC-UHFFFAOYSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.45, ALogP 4.04, HBA 5, HBD 1, PSA 77.23, QED 0.53
Compound (SMILES): CCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCC[C@H]3CC(=O)O)cc1
InChIKey: DCTJXVVBXQEBIQ-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells by FLIPR assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.6, ALogP 7.31, HBA 3, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): CCCCCCCCC1SC(=O)NC1=O
InChIKey: ZCRBNUCQSVGDLG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.34, ALogP 3.09, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OC2CCc3cc(-c4cccs4)ccc32)cc1
InChIKey: GACFCDNPNJHHBZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.52, ALogP 6.06, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): N[C@@H](COC(c1cccc(F)c1)c1ccccc1OCc1ccccc1)C(=O)O
InChIKey: ADUSZEGHFWRTQS-AIBWNMTMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in porcine aorta epithelial cells assessed as reduction in [3H]-Glycine uptake at pH 7.5 by scintillation spectroscopy
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 395.43, ALogP 3.92, HBA 4, HBD 2, PSA 81.78, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCC(C)=O)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: SLNRKQPBCJPWHD-DVORCMKRSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62805
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in african green monkey COS7 cells
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 595.74, ALogP 2.29, HBA 7, HBD 3, PSA 138.84, QED 0.36
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: GPYNXTKNGYTHQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 4496.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 536.29, ALogP 7.75, HBA 4, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N(CC1CC1)CC1CCCO1
InChIKey: BYXAARAKDDDQLH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.89, ALogP 5.04, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N(CC1CC1)CC1CCCO1
InChIKey: LRVFSGYUCXZPOA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.89, ALogP 5.04, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccccc2)nc1)N(CC1CC1)CC1CCCO1
InChIKey: FNSBTYOEDDWBCG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 336.44, ALogP 3.78, HBA 3, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): CCN1CCCC1CN(CC1CC1)C(=O)c1ccc(-c2ccccc2)c(C)c1
InChIKey: WFLSKJYOJUBBJY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 376.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N(Cc2ccccc2)CC2CCCO2)ccc1-c1ccccc1
InChIKey: FARYFPAIAGOBBI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.51, ALogP 5.48, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: GSTCPEBQYSOEHV-QNDFHXLGSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.41, ALogP -0.2, HBA 10, HBD 7, PSA 177.14, QED 0.29
Compound (SMILES): CC(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LEVCABHQHGLXKW-OJAKKHQRSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 300.26, ALogP -0.88, HBA 8, HBD 5, PSA 136.68, QED 0.45
Compound (SMILES): COc1cc2ncn(-c3cc(OCCc4ccccc4)c(C(N)=O)s3)c2cc1OC
InChIKey: WJXHPWZUPIMHJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.49, ALogP 3.82, HBA 7, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): COc1cc2ncn(-c3cc(OCCCc4ccccc4)c(C(N)=O)s3)c2cc1OC
InChIKey: ZRDJTQFOUXSKBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.52, ALogP 4.21, HBA 7, HBD 1, PSA 88.6, QED 0.4
Compound (SMILES): COc1cc2ncn(-c3cc(OCC4CCCC4)c(C(N)=O)s3)c2cc1OC
InChIKey: VRMPQRSIIRANNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.49, ALogP 3.77, HBA 7, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(O)cc6)ccc45)nc23)CC1
InChIKey: IAHVSHNBRRKKBX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 424.51, ALogP 4.23, HBA 5, HBD 3, PSA 84.07, QED 0.4
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CO)cc6)ccc45)nc23)CC1
InChIKey: XJMUQSPFRGDRSM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.54, ALogP 4.02, HBA 5, HBD 3, PSA 84.07, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)c(OC)c1
InChIKey: YWCPAMUOHSOOGH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 468.56, ALogP 4.54, HBA 6, HBD 2, PSA 82.3, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: NYQAYVWQCAKOAI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 2, PSA 73.07, QED 0.43
Compound (SMILES): Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl
InChIKey: CJXUHPRULWSPBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.25, ALogP 5.49, HBA 4, HBD 3, PSA 97.11, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1
InChIKey: BYCBVTAUYYXCCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.83, ALogP 5.15, HBA 4, HBD 3, PSA 97.11, QED 0.51
Compound (SMILES): C#CC(C)(C)c1cc(N=C(C)C)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cccnc3)c2)c1
InChIKey: ZWTFPUCJZRCCKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 452.56, ALogP 5.92, HBA 4, HBD 2, PSA 83.45, QED 0.36
Compound (SMILES): O=C(NN1CCCCC1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SPZNOICITPMHGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 450.76, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Clc1ccc(-c2cnnn2-c2ccc(Cl)cc2)cc1
InChIKey: RXDUBIUDBWNEMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 290.15, ALogP 4.24, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): COC(=O)c1ccc(N2C(=O)c3ccccc3NC2C(C)c2ccccc2)cc1
InChIKey: XXBZVNPPIUPMNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activation of human mGluR4 expressed in CHO cells coexpressing Gqi5 protein assessed as potentiation of glutamate-induced response
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.68, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: FPXPIEZPAXSELW-RGNAGUPPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 294.31, ALogP 2.65, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): Oc1ccc(Cc2cc(O)c(O)cc2Br)cc1O
InChIKey: KMDCNITUEFJJNH-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive Binding Assay: The compounds prepared in the preceding examples were found to bind with high affinity to α-synuclein aggregates/fibrils that are found in the hallmark Lewy Bodies of Parkinson's disease. In order to assess relative binding affinities of the test compounds for aggregated α-synuclein, competition assays were set up with a radiolabeled molecule already known to bind to α-synuclein fibrils and non-radiolabeled test compounds. In order to induce its aggregation, α-synuclein was incubated in phosphate buffered saline (PBS, pH 7.4) at 37° C. for three days with shaking (1,400 rpm). Competitive binding assays were carried out in 12×75 mm borosilicate glass tubes. The reaction mixture contained 100 μL of α-synuclein aggregates (0.5-1 μg), [3H] positive reference compound #1 (100-200 nM diluted in PBS) and 50 μL of competing compounds (10−5-10−9 M, diluted serially in PBS containing 0.1% bovine serum albumin) in a final volume of 0.25 ml.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.13, ALogP 2.86, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCc1c2[n+](cc3c(OCc4cc(C)ccc4C)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: NRVHBOMBJHAKBY-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.62, ALogP 6.13, HBA 4, HBD 0, PSA 40.8, QED 0.3
Compound (SMILES): CCc1c2[n+](cc3c(OCc4cc(OC)c(OC)cc4[N+](=O)[O-])c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: LWBABUGPRCUZEH-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 561.61, ALogP 5.44, HBA 8, HBD 0, PSA 102.4, QED 0.14
Compound (SMILES): CCc1c2[n+](cc3c(OCc4ccc(C(C)(C)C)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: ACYSRIHIECPKOX-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 512.67, ALogP 6.82, HBA 4, HBD 0, PSA 40.8, QED 0.26
Compound (SMILES): CCc1c2[n+](cc3c(OCc4ccc(Br)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: AWTXTOOLHUWKDL-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 535.46, ALogP 6.28, HBA 4, HBD 0, PSA 40.8, QED 0.26
Compound (SMILES): CCc1c2[n+](cc3c(OCc4ccc(OCc5ccccc5)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: HFNBMYWDQJLWCM-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 562.69, ALogP 7.1, HBA 5, HBD 0, PSA 50.03, QED 0.17
Compound (SMILES): CCc1c2[n+](cc3c(OCc4ccc(-c5ccccc5)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: XMAQYGSYOKBWQQ-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 532.66, ALogP 7.18, HBA 4, HBD 0, PSA 40.8, QED 0.2
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2nc(C(F)(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: OSHGZMBDFPBZOR-ACMTZBLWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.38, ALogP 0.26, HBA 7, HBD 1, PSA 121.14, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2cc(C(F)(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: VRWKGLVKDGJMNK-FXMYHANSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.39, ALogP 0.87, HBA 6, HBD 1, PSA 108.25, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: SLLYDFOFQIZYIB-FXMYHANSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 278.36, ALogP 0.23, HBA 4, HBD 1, PSA 90.43, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: BAVYYROUIZXLMI-ACMTZBLWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 296.4, ALogP 0.14, HBA 5, HBD 1, PSA 90.43, QED 0.8
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc([125I])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VLKJKVMACAESPP-MRDSYVANSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I](R)-1-(3-iodophenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1Hbenzo[e][1,4]diazepin-3-yl)urea from human CCK2 receptor expressed in CHO cells by gamma spectrometry
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 510.34, ALogP 4.25, HBA 3, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2cccc([125I])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VLKJKVMACAESPP-BHHOHBANSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor expressed in CHO cell membrane by saturation binding assay
Measurement: Kd = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 510.34, ALogP 4.25, HBA 3, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(I)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VLKJKVMACAESPP-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 510.34, ALogP 4.25, HBA 3, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(N3CCC(N(C)C)CC3)cc(N3CCCC(CO)C3)n2)nc1C
InChIKey: ZSJMZFAWBPGBEA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.67, ALogP 2.9, HBA 11, HBD 2, PSA 106.95, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(N(C)C)CC3)n2)nc1C
InChIKey: NWLFMBMMASAEIP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.65, ALogP 2.65, HBA 11, HBD 2, PSA 106.95, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(O)CC3)n2)nc1C
InChIKey: HAPJXJMSQIHATD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.58, ALogP 2.08, HBA 11, HBD 3, PSA 123.94, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3ccccc3)c2)n1
InChIKey: KZKCURLGSBGETL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.38, ALogP 4.5, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3ccccc3F)c2)n1
InChIKey: ZOKMNKWAIQWAMT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 328.37, ALogP 4.64, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Cl)cc1F
InChIKey: WITPTHRZRMCSGS-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 199.66, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1Cl
InChIKey: MSSKZLHARRXFKT-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 199.66, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
InChIKey: WANXSJZUKXJLEY-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 216.11, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: OMPRMNLJCKYRLI-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 216.11, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cc1cc([C@H]2C[C@@H]2CN)ccc1F.Cl
InChIKey: OURNLOXGBUQXDQ-DHTOPLTISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 179.24, ALogP 2.2, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1[C@H]1C[C@@H]1CN.Cl
InChIKey: OPJBTTOGYLUOHP-RJUBDTSPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 195.69, ALogP 2.71, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2CN)c(Br)c1.Cl
InChIKey: MZHBKCSRGMUWGL-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 240.14, ALogP 2.82, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cc1cccc([C@H]2C[C@@H]2CN)c1C.Cl
InChIKey: MBQPQFSLQHVEHH-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 175.27, ALogP 2.37, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2CN)cc1C.Cl
InChIKey: GOMXRULDHAGFRS-MNMPKAIFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2392 nM (pChEMBL 5.619999885559082)
Descriptors: MW 175.27, ALogP 2.37, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): CSc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
InChIKey: DUEOFWOYVUMCKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 295.41, ALogP 4.43, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(-c2ccc(O)cc2)oc2cc(O)c(O)cc12
InChIKey: STHKIFKPJCKJAJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.46, ALogP 5.83, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2)cc1O
InChIKey: IDXMMAOAJXZWSS-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 214.22, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Oc1ccc(-c2ccccc2)c(O)c1
InChIKey: LYXCJGJSIWFKHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.21, ALogP 2.76, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCOS(C)(=O)=O
InChIKey: BOLDFSOGGVEERQ-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.61, ALogP 0.79, HBA 9, HBD 0, PSA 136.59, QED 0.21
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCF
InChIKey: WBUCOAAWDUKEOJ-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.51, ALogP 1.78, HBA 6, HBD 0, PSA 93.22, QED 0.38
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC(O)CCl
InChIKey: WWOJLWFIFRTCON-PXYINDEMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 416.88, ALogP 0.62, HBA 6, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(F)(F)F
InChIKey: XGGOGHVJRTYSOB-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 420.41, ALogP 1.97, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): c1ccc2ncc(N3CCCNCC3)cc2c1
InChIKey: ITPXKRKCDRCWLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 227.31, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): N#Cc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
InChIKey: TVAGPAAYXQKMPE-XNTDXEJSSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.28, ALogP 2.9, HBA 4, HBD 0, PSA 62.45, QED 0.62
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: GHXINAYGWMDMBQ-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): CC(=O)O.CNS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: ABPYSEKSOMBXAZ-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.68, ALogP 3.02, HBA 7, HBD 5, PSA 128.12, QED 0.2
Compound (SMILES): CC(=O)O.CN(C)S(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: TXVUSAOBBALKPN-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 522.71, ALogP 3.36, HBA 7, HBD 4, PSA 119.33, QED 0.22