lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(N2CCC3(CCc4ccccc4O3)CC2)nn1
InChIKey: SBXHEGPAXOPTOH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.5, ALogP 3.17, HBA 6, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1Br
InChIKey: MNKNLCYNBZXMAQ-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.14, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1Br
InChIKey: KMQSPGDYXVNUDZ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.3, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(F)c(Br)cc(O)c1OC
InChIKey: ZDHMIAFTJQSDLK-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.24, ALogP 2.52, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(C)c(Br)cc(O)c1OC
InChIKey: JBTWIOSSOYSZSK-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.27, ALogP 2.69, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(C)cc(O)c1OC
InChIKey: AIZGIAFIDZOQAS-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 292.38, ALogP 1.92, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): O=c1nc(N2CCOCC2)oc2cc(OCc3ccncc3)ccc12
InChIKey: PIDKCJXNOJNYNJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 339.35, ALogP 2, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): Cc1c(OCc2ccncc2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: BOICQHJHUAUYPO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.38, ALogP 2.31, HBA 7, HBD 0, PSA 77.69, QED 0.71
Compound (SMILES): CCCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1C
InChIKey: BXMAUYLPKMKSFP-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.46, ALogP 2.88, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): CCCc1c(Cl)cc(O)c(OC)c1C(=O)NC[C@@H]1CCCN1CC
InChIKey: RZFMBOWSMDNJRN-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.88, ALogP 3.22, HBA 4, HBD 2, PSA 61.8, QED 0.79
Compound (SMILES): CCc1ccc(O)c(OC)c1C(=O)NC[C@@H]1CCCN1CC
InChIKey: VUTOMIJXJZXCIM-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 306.41, ALogP 2.18, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCCc1c(C)cc(O)c(OC)c1C(=O)NC[C@@H]1CCCN1CC
InChIKey: HVOHERSVEMLWFM-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.46, ALogP 2.88, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc([N+](=O)[O-])cc(O)c1OC
InChIKey: YFBWUDLPVMDGDF-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 323.35, ALogP 1.52, HBA 6, HBD 2, PSA 104.94, QED 0.61
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(OCc3ccncc3)cccc12
InChIKey: HUJBUEARKADRJK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.35, ALogP 2, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C
InChIKey: VWVPNALHKWLANG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 480.66, ALogP 3.64, HBA 9, HBD 1, PSA 80.28, QED 0.2
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4cc(C)c5ccccc5n4)CC3)n(N)c(=O)c2c1C
InChIKey: MYBMSIDXODXJBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 494.69, ALogP 3.95, HBA 9, HBD 1, PSA 80.28, QED 0.19
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCC2
InChIKey: SMZVQCAMELNWOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.55, ALogP 2.14, HBA 7, HBD 1, PSA 80.28, QED 0.49
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCCC2
InChIKey: LQAYFYWMQKQPPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.6, ALogP 2.92, HBA 7, HBD 1, PSA 80.28, QED 0.36
Compound (SMILES): COc1cccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc23)c1
InChIKey: OLFDZZDPXPOJLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 386.48, ALogP 2.16, HBA 6, HBD 1, PSA 78.53, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc23)cc1
InChIKey: PLSDPOYYGFTCMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.48, ALogP 2.16, HBA 6, HBD 1, PSA 78.53, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2ccccc2)c2c[nH]nc2N1
InChIKey: GUFYMXFTGFXBSZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.83, ALogP 4.67, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2)c2c[nH]nc2N1
InChIKey: WAVRZPRJJZCYQU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.38, ALogP 4.02, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N(CC1CC1)C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FQUWLGICPYBBAF-AREMUKBSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 588.6, ALogP 5.16, HBA 5, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): CCC[C@@H]1C[C@H](C(=O)O)CCN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cnc1N
InChIKey: IHLINQCDPJHLCN-UKRRQHHQSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 430.51, ALogP 3.22, HBA 8, HBD 2, PSA 120.03, QED 0.65
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C)[C@H]3C)n2)cc(OC)c1OC
InChIKey: YPKLAWUGDWZBMV-OUCADQQQSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 assessed as inhibition of substrate phosphorylation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.48, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.73
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccccc2)nn1Cc1ccccc1
InChIKey: KLXMHMZZNVUFPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 1432 nM (pChEMBL 5.840000152587891)
Descriptors: MW 429.48, ALogP 4.82, HBA 6, HBD 0, PSA 65.08, QED 0.4
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccc(F)cc2)nn1Cc1ccccc1
InChIKey: LISHZCBKDSKWCG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 252.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.47, ALogP 4.96, HBA 6, HBD 0, PSA 65.08, QED 0.38
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(Cl)c2c2cc(-c3ccccc3)nn12
InChIKey: CORJPLANXRFZNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 401.86, ALogP 4.12, HBA 6, HBD 0, PSA 65.08, QED 0.46
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)c(I)cc1O
InChIKey: WLDBQLPWNOOQGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 567.46, ALogP 4.73, HBA 5, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1ccc(O)c(Br)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: SCAGZYOBIABQAU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.49, ALogP 5.56, HBA 4, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1NC(=O)COc1ccc(F)cc1
InChIKey: SCMHXPGMYMUEFQ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.83, ALogP 2.73, HBA 6, HBD 2, PSA 98.12, QED 0.5
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccc(CN2CCN(C)CC2)cc1
InChIKey: AFZWIYFEICOZIA-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 478, ALogP 3.24, HBA 6, HBD 1, PSA 66.27, QED 0.48
Compound (SMILES): O=C(O)CC1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: BEAHZBHBRZMAIL-OSHJFMDRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)[C@H]1[C@@H]2CN(C3CCC4(Cc5ccccc5Cc5ccccc54)C3)C[C@@H]21
InChIKey: ASARBMLXIRIMCK-SABQLHICSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.5, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cl.N=C(N)NCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1
InChIKey: YLJHONQSNCMBBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 497.52, ALogP 1.35, HBA 5, HBD 7, PSA 182.06, QED 0.09
Compound (SMILES): COc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: WZCKXDQMLDDARA-QNGOZBTKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 398.42, ALogP 4.23, HBA 4, HBD 1, PSA 79.2, QED 0.65
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cccc4ccccc34)o2)cn1
InChIKey: UDNODFHPGFCRNK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.83, ALogP 5.23, HBA 5, HBD 0, PSA 51.81, QED 0.37
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CCC(NCc4ccccc4)C3)c2c1
InChIKey: BQENGMFJJUYDFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.42, ALogP 4.47, HBA 2, HBD 2, PSA 51.61, QED 0.75
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1
InChIKey: MSBVKZAFTAJHRB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.4, ALogP 4.21, HBA 5, HBD 0, PSA 71.59, QED 0.54
Compound (SMILES): Cl.NCCN1C[C@H](Cc2cccc(N)n2)[C@H](NCCCc2ccccc2)C1
InChIKey: BECPFSXWMOLYET-VKLKMBQZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 47940 nM (pChEMBL 4.320000171661377)
Descriptors: MW 353.51, ALogP 1.69, HBA 5, HBD 3, PSA 80.2, QED 0.6
Compound (SMILES): O=C(NCc1cccnc1Cl)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: RJLVNBBRFOUABG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.77, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.65
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: RNUQEWXMJUEUKA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of voltage-gated Na channel 1.8 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.43, ALogP 3.2, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CC2
InChIKey: QJOMTUGNMKUBCP-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.48, ALogP 3.05, HBA 3, HBD 2, PSA 68.44, QED 0.76
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CC2
InChIKey: FPYCSQMCBIGNHK-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.48, ALogP 2.29, HBA 4, HBD 2, PSA 77.67, QED 0.74
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(NC(=O)Nc4ccccc4)c3)c2cc1OC
InChIKey: NHGWKIFJSLMJHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 5.06, HBA 6, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(N(C)c3ncnc4cc(OC)c(OC)cc34)c2)cc1
InChIKey: JPKNIMGTMYNOQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 5.07, HBA 7, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccc5c(n4)CCCC5)CC3)n(N)c(=O)c2c1C
InChIKey: YURHTDCTHANLFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 484.7, ALogP 3.37, HBA 9, HBD 1, PSA 80.28, QED 0.25
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5s4)CC3)n(N)c(=O)c2c1C
InChIKey: YZHWETPHARDZQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 486.69, ALogP 3.7, HBA 10, HBD 1, PSA 80.28, QED 0.19
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CC(O)CC2
InChIKey: ZNOMCTSKVJJIMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 448.57, ALogP 1.5, HBA 8, HBD 2, PSA 100.51, QED 0.44
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(CCCCN4CCN(c5ccc6ccccc6n5)CC4)n(N)c(=O)c23)C1
InChIKey: MLNBDGCWHJVZAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 531.69, ALogP 2.77, HBA 9, HBD 1, PSA 100.59, QED 0.3
Compound (SMILES): Cc1cccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc23)c1
InChIKey: HEZHVAQOQZFYKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 370.48, ALogP 2.46, HBA 5, HBD 1, PSA 69.3, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc23)cc1
InChIKey: DAXBNFVWZYVXTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 370.48, ALogP 2.46, HBA 5, HBD 1, PSA 69.3, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3n[nH]cc3C2c2cccs2)cc1
InChIKey: RUTBPHQNXTXXQF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 366.45, ALogP 3.95, HBA 5, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccs2)c2c[nH]nc2N1
InChIKey: SNSUWROLNSMLDF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.42, ALogP 3.85, HBA 6, HBD 3, PSA 112.95, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N(CC1CC1)C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FQUWLGICPYBBAF-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 588.6, ALogP 5.16, HBA 5, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@H](C(=O)O)[C@H](C)[C@@H]3C)n2)cc(OC)c1OC
InChIKey: YPKLAWUGDWZBMV-DYEKYZERSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 416.48, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccsc2)nc1N1CCC(C(=O)O)CC1
InChIKey: JXUGAFLZJNWCFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.38, ALogP 2.09, HBA 6, HBD 2, PSA 92.34, QED 0.9
Compound (SMILES): Nc1ncc(-c2cccs2)nc1N1CCC(C(=O)O)CC1
InChIKey: ZMYDVMMPXVPFBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 304.38, ALogP 2.09, HBA 6, HBD 2, PSA 92.34, QED 0.9
Compound (SMILES): O=c1c2ncn3nc(-c4ccsc4)cc3c2c(-c2ccc(F)cc2)nn1Cc1ccccc1
InChIKey: FBVYCPXIPNHFHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 122.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 453.5, ALogP 5.02, HBA 7, HBD 0, PSA 65.08, QED 0.38
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2cccc(F)c2)nn1Cc1ccccc1
InChIKey: QFEVUUROIVLUDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.47, ALogP 4.96, HBA 6, HBD 0, PSA 65.08, QED 0.38
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Br)c1OC(C)=O
InChIKey: LIBNCYVOXVLERR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 590.56, ALogP 5.79, HBA 6, HBD 1, PSA 90.93, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Cl)c(O)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: QGNTYSFKRYRJPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 508.49, ALogP 6.1, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Br)c(O)c(Br)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: NQJNADGOWUASQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 597.39, ALogP 6.32, HBA 4, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1CCc1c[nH]cn1
InChIKey: PLLXXGHEDZWKGG-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 4729 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.44, ALogP 2.36, HBA 7, HBD 2, PSA 101.36, QED 0.49
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: LKRBPTRAJWXRMQ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 444.9, ALogP 2.14, HBA 6, HBD 2, PSA 119.95, QED 0.5
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 366.81, ALogP 2.89, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cl.N=C(N)NCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccc(O)cc24)C(=O)NC3=O)c1
InChIKey: OPDVFYUJKHVTTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 513.51, ALogP 1.05, HBA 6, HBD 8, PSA 202.29, QED 0.08
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CCC(NCCc4ccccc4)C3)c2c1
InChIKey: BEWBVHFXPZGUFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.45, ALogP 4.51, HBA 2, HBD 2, PSA 51.61, QED 0.72
Compound (SMILES): CCN(CC)C1CCC(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: WLOSEOKWBIVXKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 281.4, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CN(Cc1ccccc1)C1CCC(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: SFBJTMLENCFVLH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 329.45, ALogP 4.81, HBA 2, HBD 1, PSA 42.82, QED 0.75
Compound (SMILES): Cl.NCCN1C[C@H](Cc2cccc(N)n2)[C@@H](NCCCc2ccccc2)C1
InChIKey: BECPFSXWMOLYET-MKSBGGEFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.51, ALogP 1.69, HBA 5, HBD 3, PSA 80.2, QED 0.6
Compound (SMILES): Cl.NCCN1C[C@H](Cc2cccc(N)n2)[C@@H](NCCCO)C1
InChIKey: GLTIRPIZUGPKCS-KYSPHBLOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 13470 nM (pChEMBL 4.869999885559082)
Descriptors: MW 293.42, ALogP -0.56, HBA 6, HBD 4, PSA 100.43, QED 0.48
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c1
InChIKey: JAOWPXRBRZGFTN-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 498.59, ALogP 4.89, HBA 7, HBD 1, PSA 78.24, QED 0.37
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: RCIVZPJZNIFSOZ-RDZATYDKSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.39, ALogP -5.5, HBA 9, HBD 9, PSA 182.07, QED 0.19
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2
InChIKey: WUWVRXPSSGTMJL-CJMVGXJBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.5, ALogP 1.65, HBA 5, HBD 3, PSA 97.9, QED 0.6
Compound (SMILES): CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: DIWNHTDZEZGKJK-JXAWBTAJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.52, ALogP 3.69, HBA 3, HBD 2, PSA 68.44, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1
InChIKey: ULRDYYKSPCRXAJ-KRWDZBQOSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Inhibition of GluR4 expressed in HEK293 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.62, ALogP 2.88, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): C[C@H](CNS(C)(=O)=O)c1ccc(-c2ccc([C@@H](C)CNS(C)(=O)=O)cc2)cc1
InChIKey: ZESUARCHWPARIF-IYBDPMFKSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Inhibition of rat recombinant GluR4 in cells
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424.59, ALogP 2.66, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)n(N)c(=O)c2c1C
InChIKey: MPEGWVZSANJAMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 557.75, ALogP 4.7, HBA 10, HBD 1, PSA 93.17, QED 0.13
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c1CCCC2
InChIKey: OHXKHPFEXVDLQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 417.56, ALogP 3.34, HBA 5, HBD 1, PSA 65.12, QED 0.62
Compound (SMILES): Cc1cc(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc12
InChIKey: QZHACJCMCCGZRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human cloned 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 446.6, ALogP 2.84, HBA 7, HBD 1, PSA 80.28, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccs4)c3c2)CC1
InChIKey: DALKVJHTYVRNFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 362.48, ALogP 2.21, HBA 6, HBD 1, PSA 69.3, QED 0.77
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: DUVGAHFDIBSNHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 425.34, ALogP 3.45, HBA 5, HBD 1, PSA 69.3, QED 0.7
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2cccs2)c2c[nH]nc2N1
InChIKey: HWNSKMMGRGNPRR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 404.42, ALogP 4.96, HBA 4, HBD 3, PSA 69.81, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3n[nH]cc3C2c2ccco2)cc1
InChIKey: GXWQAOQGNBGAJM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 350.38, ALogP 3.48, HBA 5, HBD 3, PSA 92.18, QED 0.67
Compound (SMILES): CCc1ccsc1-c1cnc(N)c(N2CCC(C(=O)O)CC2)n1
InChIKey: SXVAXEOOBRDRSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 assessed as inhibition of substrate phosphorylation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.43, ALogP 2.65, HBA 6, HBD 2, PSA 92.34, QED 0.89
Compound (SMILES): Nc1ncc(-c2sccc2C2CC2)nc1N1CCC(C(=O)O)CC1
InChIKey: FDOMHNLRAUEUHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.44, ALogP 2.97, HBA 6, HBD 2, PSA 92.34, QED 0.89
Compound (SMILES): Nc1ncc(-c2sccc2C2CCCC2)nc1N1CCC(C(=O)O)CC1
InChIKey: OQVDJZCMGJNDQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 372.49, ALogP 3.75, HBA 6, HBD 2, PSA 92.34, QED 0.85
Compound (SMILES): O=c1c2ncn3nc(-c4ccsc4)cc3c2c(-c2cccc(F)c2)nn1Cc1ccccc1
InChIKey: KZMXTVXHRFSHNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 188.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.5, ALogP 5.02, HBA 7, HBD 0, PSA 65.08, QED 0.38
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccncc2)nn1Cc1ccccc1
InChIKey: CIPQSILBAUCAIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 430.47, ALogP 4.22, HBA 7, HBD 0, PSA 77.97, QED 0.42
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: HCXAXBVRXVUNOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 327.42, ALogP 3.56, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(Cl)c1O
InChIKey: WALVRCBHGXEOLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 361.87, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(Br)c1O
InChIKey: XIBYUVJEQABGON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.32, ALogP 4.32, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Br)cc(Br)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: UEVYLKMRTULOCL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 581.39, ALogP 6.62, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1N
InChIKey: ZXNYBAIWTNFPPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 468.64, ALogP 4.68, HBA 5, HBD 2, PSA 90.65, QED 0.41
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1CCc1c[nH]c2ccccc12
InChIKey: BMWFXSPRYOHMMZ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 441.52, ALogP 4.12, HBA 6, HBD 2, PSA 88.47, QED 0.43
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1Cc1ccco1
InChIKey: MIRFIMNUTDFIPW-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 321.34, ALogP 2.43, HBA 5, HBD 1, PSA 72.93, QED 0.63
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1cccc(N2CCOCC2)n1
InChIKey: YQYNWIFVDAIJMK-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 451.91, ALogP 2.72, HBA 7, HBD 1, PSA 85.15, QED 0.52
Compound (SMILES): COCCn1[nH]c2cc(=O)n(Cc3ccccn3)c(C)c2c1=O
InChIKey: FKAKWDOGKQHZKQ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 314.35, ALogP 0.89, HBA 6, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): O=C(O)CC1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SECVFAJWTWEYDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.49, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C(O)C=C1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: GIZCWMURBFLMON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.47, ALogP 3.95, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QOCBWLXZAWZBSS-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 394.39, ALogP -0.83, HBA 9, HBD 4, PSA 148.41, QED 0.41
Compound (SMILES): Cl.N=C(N)NCCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1
InChIKey: SRXAENUERJAKSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 511.54, ALogP 1.74, HBA 5, HBD 7, PSA 182.06, QED 0.08
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: LILSTRSJSINJSR-STZFKDTASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 393.4, ALogP 4.09, HBA 4, HBD 1, PSA 93.76, QED 0.68
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(OC(F)(F)F)cc3)N=C2c2ccccc2)cc1
InChIKey: CODVAOCBWRTXOE-ZHZULCJRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 452.39, ALogP 5.12, HBA 4, HBD 1, PSA 79.2, QED 0.55
Compound (SMILES): CN(CCc1ccccc1)C1CCC(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: UWAQQMMDYFJRCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 343.47, ALogP 4.85, HBA 2, HBD 1, PSA 42.82, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CCC(N4CCCC4)C3)c2c1
InChIKey: FLIFBFBIFGKWET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 279.39, ALogP 3.77, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CCC(N4CCCCC4)C3)c2c1
InChIKey: DWVXBCABTLXWFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 293.41, ALogP 4.16, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CN(C)CCN[C@H]1CNC[C@@H]1Cc1cccc(N)n1.Cl
InChIKey: NGZRQONAXLLNDU-JZKFLRDJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 15680 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.39, ALogP -0.05, HBA 5, HBD 3, PSA 66.21, QED 0.67
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@@H]2NCCNCc2ccccc2)n1
InChIKey: WIFLUVUZNCWCFH-AKXYIILFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 325.46, ALogP 1.17, HBA 5, HBD 4, PSA 75, QED 0.55
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@@H]2NC[C@H](N)Cc2ccccc2)n1
InChIKey: GMRNYYVTWMYQDY-UHJKVRLHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 325.46, ALogP 0.95, HBA 5, HBD 4, PSA 88.99, QED 0.61
Compound (SMILES): c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(CN5C[C@@H]6C[C@H]5CO6)cc4)ccnc23)c2cn[nH]c2c1
InChIKey: ZSNSAQOQPACNET-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.58, ALogP 4.97, HBA 7, HBD 1, PSA 84.23, QED 0.36
Compound (SMILES): CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: KEHHITQKYDEZMU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.41, ALogP 4.63, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): O=S(=O)(O)O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZKMCNDFWGSQFFC-NFQBLPBMSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.42, ALogP -6.63, HBA 13, HBD 10, PSA 248.91, QED 0.14
Compound (SMILES): Cl.OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
InChIKey: LRNZQURHOASYFX-XHOWHPHISA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.36, ALogP -6.46, HBA 11, HBD 10, PSA 205.54, QED 0.2
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CCC2
InChIKey: GRDPLDYSIKQSRC-JXAWBTAJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.5, ALogP 2.68, HBA 4, HBD 2, PSA 77.67, QED 0.72
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2
InChIKey: MCTXSDCWFQAGFS-UEXNTNOUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.53, ALogP 2.04, HBA 5, HBD 3, PSA 97.9, QED 0.58
Compound (SMILES): CCCCC(NC(=O)c1cc(-c2ccccc2)cc2ccccc12)c1ccccc1
InChIKey: IVJNOHQDQMKVOY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.53, ALogP 7.17, HBA 1, HBD 1, PSA 29.1, QED 0.35