lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIKey: DLDOVDSFVAFCQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MZRVIHRERYCHBL-HNNXBMFYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.9, ALogP 2.35, HBA 5, HBD 2, PSA 99.81, QED 0.73
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(C(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IZCQHJKKGJQRIZ-KHEMJLMASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.3, ALogP 3.53, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
InChIKey: VPYHMFOFGLWNPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.89, ALogP 4.15, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIKey: GDWDVTWHKOMUSN-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2a from human recombinant FP receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.34, ALogP 4.98, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JNKPCIXBACFHNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.45, ALogP 4.72, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: QQSJPGFYXMMHIK-BTAXJDQBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.41, ALogP 2.52, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccn3c2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: SNFXVJPZRORJQP-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SFUKQIBDQAEIQC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of prostaglandin D2 and forskolin-induced cAMP accumulation after 45 mins
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 364.81, ALogP 2.86, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
InChIKey: KXEBLAPZMOQCKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: HYWXBDQAYLPMIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel fused Lyn expressed in mouse BA/F3 cells
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 607.7, ALogP 6.78, HBA 6, HBD 2, PSA 77.57, QED 0.23
Compound (SMILES): CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against Potassium channel HERG
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: ARYUXFNGXHNNDM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using 4-hydroxydiclofenac as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: ZMVDAQVAKLTNRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor V2.61F mutant expressed in HEK293 cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 409.56, ALogP 3, HBA 6, HBD 1, PSA 52.88, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WMTKHCQGJKXVST-PYIJLGDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1327.34
Compound (SMILES): CC(C)N(c1cc(-c2ccccc2)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RZXQBIKGWSLVEK-JCNLHEQBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase Palm site 1 and 2 M414T mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.53, ALogP 5.68, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChIKey: GPRBEKHLDVQUJE-QSWIMTSFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
InChIKey: YRCZOJOYJCLBDV-DODNOZFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 464.47, ALogP 0.27, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-CHPOKUKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
InChIKey: SWSWTYDWMFMKAF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.31, ALogP 4.04, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-ZJWBFHOUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to alpha1B adrenergic receptor (unknown origin)
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YPBATNHYBCGSSN-VWPFQQQWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.59, ALogP -0.23, HBA 8, HBD 3, PSA 173.5, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BLKHBPBPTMODSH-RAWAAWEYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1343.39
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: IMXHGCRIEAKIBU-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of CK1gamma1 after 1 hr by mobility shift electrophoresis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.54, ALogP 2.91, HBA 10, HBD 1, PSA 123.94, QED 0.58
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using NAD+ as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: YOZXSIIEHFGLLO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: AZEXWHKOMMASPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-PKOBYXMFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: ACXQPBJHXILGLA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.48, ALogP 3.88, HBA 5, HBD 2, PSA 108.56, QED 0.63
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIKey: DLDOVDSFVAFCQE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 11734.26 nM (pChEMBL 4.929999828338623)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
InChIKey: VPYHMFOFGLWNPN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.89, ALogP 4.15, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIKey: GDWDVTWHKOMUSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood by radioimmunoassay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.34, ALogP 4.98, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JNKPCIXBACFHNG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.45, ALogP 4.72, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
InChIKey: KXEBLAPZMOQCKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: HYWXBDQAYLPMIX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Tel fused Bmx expressed in mouse BA/F3 cells
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 607.7, ALogP 6.78, HBA 6, HBD 2, PSA 77.57, QED 0.23
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxytryptamine 3 receptor
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: ARYUXFNGXHNNDM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextrophan tartarate as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: ZMVDAQVAKLTNRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor D3.32E mutant expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.56, ALogP 3, HBA 6, HBD 1, PSA 52.88, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WMTKHCQGJKXVST-PYIJLGDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1327.34
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChIKey: GPRBEKHLDVQUJE-QSWIMTSFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)N(C)C
InChIKey: ASRBKZHDORPEHO-KYJIWOQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L assessed as Apparent inhibition constant using Z-FR-AMC as substrate inubated for 30 mins by fluorometric assay
Measurement: Ki = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.78, ALogP 2.8, HBA 8, HBD 2, PSA 134.35, QED 0.21
Compound (SMILES): COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
InChIKey: YRCZOJOYJCLBDV-DODNOZFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 0.27, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-CHPOKUKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-ZJWBFHOUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to alpha1D adrenergic receptor (unknown origin)
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YPBATNHYBCGSSN-VWPFQQQWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.59, ALogP -0.23, HBA 8, HBD 3, PSA 173.5, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BLKHBPBPTMODSH-RAWAAWEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1343.39
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: IMXHGCRIEAKIBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 1 hr by mobility shift electrophoresis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.54, ALogP 2.91, HBA 10, HBD 1, PSA 123.94, QED 0.58
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: YOZXSIIEHFGLLO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: AZEXWHKOMMASPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-PKOBYXMFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: ACXQPBJHXILGLA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.48, ALogP 3.88, HBA 5, HBD 2, PSA 108.56, QED 0.63
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIKey: DLDOVDSFVAFCQE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
InChIKey: VPYHMFOFGLWNPN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.89, ALogP 4.15, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIKey: GDWDVTWHKOMUSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood by radioimmunoassay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.34, ALogP 4.98, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JNKPCIXBACFHNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 375.45, ALogP 4.72, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
InChIKey: KXEBLAPZMOQCKO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: HYWXBDQAYLPMIX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of Tel fused EphA3 expressed in mouse BA/F3 cells
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 607.7, ALogP 6.78, HBA 6, HBD 2, PSA 77.57, QED 0.23
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: ARYUXFNGXHNNDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: ZMVDAQVAKLTNRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.56, ALogP 3, HBA 6, HBD 1, PSA 52.88, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WMTKHCQGJKXVST-PYIJLGDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1327.34
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChIKey: GPRBEKHLDVQUJE-QSWIMTSFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)N(C)C
InChIKey: ASRBKZHDORPEHO-KYJIWOQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant Cathepsin B assessed as Apparent inhibition constant using Z-FR-AMC as substrate inubated for 30 mins by fluorometric assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 592.78, ALogP 2.8, HBA 8, HBD 2, PSA 134.35, QED 0.21
Compound (SMILES): COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
InChIKey: YRCZOJOYJCLBDV-DODNOZFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 0.27, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-CHPOKUKFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YPBATNHYBCGSSN-VWPFQQQWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.59, ALogP -0.23, HBA 8, HBD 3, PSA 173.5, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BLKHBPBPTMODSH-RAWAAWEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1343.39
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: IMXHGCRIEAKIBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN after 1 hr by mobility shift electrophoresis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.54, ALogP 2.91, HBA 10, HBD 1, PSA 123.94, QED 0.58
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: IC50 > 18700 nM (pChEMBL 4.728000164031982)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: YOZXSIIEHFGLLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: AZEXWHKOMMASPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-PKOBYXMFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: ACXQPBJHXILGLA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.88, HBA 5, HBD 2, PSA 108.56, QED 0.63
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIKey: DLDOVDSFVAFCQE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
InChIKey: VPYHMFOFGLWNPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 451.89, ALogP 4.15, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIKey: GDWDVTWHKOMUSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34980
Assay: Inhibition of rat EP3 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 435.34, ALogP 4.98, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JNKPCIXBACFHNG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.45, ALogP 4.72, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
InChIKey: KXEBLAPZMOQCKO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: HYWXBDQAYLPMIX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of human EphA2 by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 607.7, ALogP 6.78, HBA 6, HBD 2, PSA 77.57, QED 0.23
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: ARYUXFNGXHNNDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  107 nM (pChEMBL 6.9710001945495605)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: ZMVDAQVAKLTNRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor E181V/I183S mutant expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.56, ALogP 3, HBA 6, HBD 1, PSA 52.88, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WMTKHCQGJKXVST-PYIJLGDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1327.34
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChIKey: GPRBEKHLDVQUJE-QSWIMTSFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)N(C)C
InChIKey: ASRBKZHDORPEHO-KYJIWOQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Mus musculus
UniProt: P06797
Assay: Inhibition of mouse Cathepsin L assessed as Apparent inhibition constant using Z-FR-AMC as substrate inubated for 30 mins by fluorometric assay
Measurement: Ki = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 592.78, ALogP 2.8, HBA 8, HBD 2, PSA 134.35, QED 0.21
Compound (SMILES): COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
InChIKey: YRCZOJOYJCLBDV-DODNOZFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 0.27, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-CHPOKUKFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YPBATNHYBCGSSN-VWPFQQQWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.59, ALogP -0.23, HBA 8, HBD 3, PSA 173.5, QED 0.41
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCC
InChIKey: XGPRSRGBAHBMAF-QYSBVNMQSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse TRPV4 Y556A mutant expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 560.73, ALogP 4.19, HBA 8, HBD 3, PSA 130.36, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C4C([C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC)C1(CO)C[C@H]3C(=O)C41C
InChIKey: CRKYLQFXMOPIAZ-WPWJYHCZSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse TRPV4 W586A mutant expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 656.94, ALogP 7.58, HBA 7, HBD 2, PSA 110.13, QED 0.11
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C.Cl
InChIKey: ZWDLBNCJWNENFF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2119.58 nM (pChEMBL 5.670000076293945)
Descriptors: MW 364.54, ALogP 5.59, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: DKAPUZDMFUBEBM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity to human CRF2alpha receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.5, ALogP 2.82, HBA 8, HBD 0, PSA 74.01, QED 0.55
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HNQXYQNMPSACKT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.39, ALogP 1.47, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.Cl
InChIKey: PBPYFBFMRYRLSM-JCOPYZAKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 536.69, ALogP 4.62, HBA 6, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1.Cl
InChIKey: CLVFKLZXDQEISU-JCOPYZAKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 530.65, ALogP 4.7, HBA 6, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: VATXXVNKLANBME-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.7, ALogP 4.41, HBA 6, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: ZUIRACGVBZOKRD-LPCSYZHESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 537.68, ALogP 4.02, HBA 7, HBD 3, PSA 117.62, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLNYCRJBCNNHRH-OIYLJQICSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 555.53, ALogP 7.68, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NFCFDWBMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: LZHCSJBKBARIFQ-OXAAUTCPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: VCMSNKIQHBVCSW-VSEBXTFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3