lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C(C)=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)cc1
InChIKey: UCZLAFFRAYATTD-STCGNDQFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.49, ALogP 4.58, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: LGGVBRRKUKTEEO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.78, ALogP 3.4, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(O)CC1(CCN(C3CCc4cc(C#N)ccc4C3)CC1)O2
InChIKey: NIYGLRKUBPNXQS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.59, ALogP 3.14, HBA 6, HBD 2, PSA 102.66, QED 0.72
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC1CCCCC1
InChIKey: GRDCBQGRBJQGMO-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 296.37, ALogP 0.95, HBA 4, HBD 3, PSA 101.65, QED 0.72
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCOc1ccccc1
InChIKey: KYYHDUJAMGVCKM-YBVULOPDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 480.57, ALogP 2.8, HBA 9, HBD 3, PSA 123.42, QED 0.4
Compound (SMILES): O=C(CCCCC=C(c1ccccc1)c1ccccc1)NCCCCc1cccnc1
InChIKey: HANZFNFKVQKQAM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 412.58, ALogP 6.21, HBA 2, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): COc1ccc(/C(=C\C=C\C(=O)N[C@H](C)CCCc2cccnc2)C2CCCCC2)cc1
InChIKey: ZDHBRXKWSOVSKM-KOZRAUCBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.61, ALogP 6.14, HBA 3, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): CC/C(=C\C=C\C(=O)N[C@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIKey: GMPSNLDXAQIXBD-PGAGZYBASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.52, ALogP 4.97, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CC(=O)Nc1cc2ncnc(NCc3ccccc3)c2cn1
InChIKey: PVCHTGBTKFGXJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 2.6, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-NWINJMCUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into striatal nerve endings (synaptosomes)
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-PQAZSJQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into striatal nerve endings (synaptosomes)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): Cn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21
InChIKey: SHHFWYXUKQGJFE-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.36, ALogP 2.81, HBA 4, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 21570 nM (pChEMBL 4.670000076293945)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc1
InChIKey: DQHWNUCJVPQFGP-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 2.75, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cn1cc(C2=C(c3c([S+](C)[O-])n(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BEWICDRUAXGGBV-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 2.97, HBA 5, HBD 1, PSA 79.09, QED 0.41
Compound (SMILES): CNc1ccc2ncncc2c1
InChIKey: PWGHYZCBWGVCIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 159.19, ALogP 1.67, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)OCn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: GMXMHNWAISOMLB-PXDATVDWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Human Protein kinase C alpha
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 659.65, ALogP 3.45, HBA 14, HBD 5, PSA 223.29, QED 0.13
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: PIKOPKOXFNIUMO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1ccc(/C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)C2CCCCC2)cc1
InChIKey: ZDHBRXKWSOVSKM-HUVLGCKISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.61, ALogP 6.14, HBA 3, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): CCCCCCCC/C(=C\C=C\C(=O)N[C@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIKey: KPDZGWYCEWTMBF-LLJCNVLXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.68, ALogP 7.31, HBA 3, HBD 1, PSA 51.22, QED 0.16
Compound (SMILES): CCCCCC/C(=C\C=C\C(=O)N[C@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIKey: NQNPNNATHSVJRR-NTJPGSMESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.62, ALogP 6.53, HBA 3, HBD 1, PSA 51.22, QED 0.21
Compound (SMILES): Cc1c(-c2cccnc2)n(CCCCP(=O)(O)O)c2ccccc12
InChIKey: OXXQUPYKECDAHD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.35, ALogP 3.97, HBA 3, HBD 2, PSA 75.35, QED 0.52
Compound (SMILES): Cn1c(-c2cccnc2)c(CCCCCC(=O)NCCCC[C@H](N[C@@H]2CCc3ccccc3N(CC(=O)[O-])C2=O)C(=O)[O-])c2cc(Cl)ccc21.[K+].[K+]
InChIKey: KHBPFIYZMHXNGE-MVYNODGQSA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 702.25, ALogP 5.76, HBA 7, HBD 4, PSA 153.86, QED 0.1
Compound (SMILES): CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: UNAHYJYOSSSJHH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.37, ALogP 1.78, HBA 7, HBD 1, PSA 149.68, QED 0.56
Compound (SMILES): CCC(=O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: IZCPYZKASNDPHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 301.75, ALogP 5.02, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)N[C@@H](CCCc2cccnc2)C(C)C)c2ccc(OC)cc2)cc1
InChIKey: GMSIFISFMBBLOM-LPGBFESVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.64, ALogP 6.25, HBA 4, HBD 1, PSA 60.45, QED 0.24
Compound (SMILES): Nc1ccc2ncncc2c1
InChIKey: XFGPXURFKAUHQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 145.16, ALogP 1.21, HBA 3, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: FEFFZKPQSVTBAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 = 47.09 nM (pChEMBL 7.329999923706055)
Descriptors: MW 341.43, ALogP 3.77, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)Nc2ccc(-c3cccnc3)cc2)c2ccc(OC)cc2)cc1
InChIKey: AHPDSBLXHZAIHR-XVNBXDOJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.55, ALogP 6.39, HBA 4, HBD 1, PSA 60.45, QED 0.24
Compound (SMILES): CN(C)c1ccc2ncncc2c1
InChIKey: YAERXMIGDADHGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 173.22, ALogP 1.7, HBA 3, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): CC(C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NO
InChIKey: WUNNBEPJEAGSMI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 280.28, ALogP -0.06, HBA 4, HBD 4, PSA 115.73, QED 0.33
Compound (SMILES): COc1cccc(CNC(COCc2ccccc2)C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c1
InChIKey: XZTMOOCLEHYJRB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 563.72, ALogP 3.71, HBA 6, HBD 1, PSA 88.18, QED 0.4
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1
InChIKey: WMPRRSYNQDCNCE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor like 1 by displacing radioligand [125I]Tyr14-nociceptin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.4, ALogP 3.58, HBA 4, HBD 1, PSA 41.29, QED 0.8
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CSC(C)(C)C)Cc1ccccc1)C(C)C
InChIKey: HBTPJQPPELSJKJ-CTIORQKZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 698.03, ALogP 6.22, HBA 6, HBD 5, PSA 136.21, QED 0.1
Compound (SMILES): CC(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
InChIKey: BNROJQVZBZDSSC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant for binding with thrombin was determined
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 273.1
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: VBKYHRRXRGHYHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 331.17, ALogP 3.54, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): CN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: FKFFXIBNVYSRTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 344.22, ALogP 3.6, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): CCC(O)(CC)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: XOSACJAQDPAKSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.82, ALogP 5.43, HBA 2, HBD 1, PSA 25.16, QED 0.68
Compound (SMILES): CC(O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: CJSJNSBZZGUXSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 289.74, ALogP 4.48, HBA 2, HBD 1, PSA 25.16, QED 0.74
Compound (SMILES): CCC(CC)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: MNJOPFKFRONBCT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 315.82, ALogP 6.33, HBA 1, HBD 0, PSA 4.93, QED 0.53
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4cccc([N+](=O)[O-])c34)C(=O)NC2=O)c2ccccc21
InChIKey: LNSJKQOQRBZRIO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.39, ALogP 3.15, HBA 6, HBD 1, PSA 99.17, QED 0.32
Compound (SMILES): COc1cccc2c1c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C
InChIKey: GZZFTWKZCLFRBO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.42, ALogP 3.25, HBA 5, HBD 1, PSA 65.26, QED 0.55
Compound (SMILES): O=c1cc(O)c2ccccc2o1
InChIKey: VXIXUWQIVKSKSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): c1ccc2ncncc2c1
InChIKey: JWVCLYRUEFBMGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 130.15, ALogP 1.63, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): Nc1nc(N)c2nc(CNc3cc(Cl)c(Cl)c(Cl)c3)ccc2n1
InChIKey: JBJCNGDWWRTSBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.61
Compound (SMILES): CCCC/C(=C\C=C\C(=O)N[C@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIKey: BXOSIDBTKAUHJN-CHOYAOEFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.57, ALogP 5.75, HBA 3, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): CNC1=CC2N=CN(C)/C(=N\c3cccc(Br)c3)C2C=N1
InChIKey: UARBXUYIJZLCKY-HKWRFOASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 346.23, ALogP 2.58, HBA 4, HBD 1, PSA 52.35, QED 0.89
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)N[C@@H](CCCc2cccnc2)C2CC2)c2ccc(OC)cc2)cc1
InChIKey: ZHACOEIYYDSCSR-IFONWXJCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.62, ALogP 6, HBA 4, HBD 1, PSA 60.45, QED 0.25
Compound (SMILES): O=C(O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1
InChIKey: XXVFVJMQSVMFRI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 466.97, ALogP 4.19, HBA 4, HBD 2, PSA 77.81, QED 0.57
Compound (SMILES): COC(=O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1
InChIKey: IKIDYUZRZURTHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 495.02, ALogP 4.2, HBA 5, HBD 1, PSA 66.81, QED 0.5
Compound (SMILES): O=C1NC(=O)[C@@H](c2c[nH]c3ccccc23)[C@@H]1c1c[nH]c2ccccc12
InChIKey: QBMMMCZNMCDPBJ-ROUUACIJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 3.17, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): O=C1NC(O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: MTKKHFBXXUZIDC-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 329.36, ALogP 3.01, HBA 2, HBD 4, PSA 80.91, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3ccsc3)C(=O)NC2=O)c2ccccc21
InChIKey: QSWVIVJBWVSRRV-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 308.36, ALogP 2.81, HBA 4, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): Cc1c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc2n1C
InChIKey: YJRJNBLRNPBJDL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 369.42, ALogP 3.55, HBA 4, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): CCCC[C@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: YNYGMQNYCIVNNA-LQCSZWMHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.67, ALogP 6.78, HBA 4, HBD 1, PSA 60.45, QED 0.2
Compound (SMILES): O=C(CC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)C(=O)O)NO
InChIKey: LOZHIAIAXILPEC-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 370.4, ALogP 1.55, HBA 4, HBD 4, PSA 115.73, QED 0.3
Compound (SMILES): CC(C(=O)O)C(=O)NC(CC(=O)NO)Cc1ccccc1
InChIKey: LMEIMAMBOMCYSX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C
InChIKey: LAZYBOIHGFWYLS-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.42, ALogP 3.25, HBA 5, HBD 1, PSA 65.26, QED 0.55
Compound (SMILES): Cn1cc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: LZSMYZZPCOFKOY-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 417.47, ALogP 4.69, HBA 4, HBD 1, PSA 56.03, QED 0.43
Compound (SMILES): O=C1OC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: BEDSOEWYLAPDOL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.33, ALogP 3.64, HBA 3, HBD 2, PSA 74.95, QED 0.44
Compound (SMILES): Cn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MXXPGFCRIISOJY-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.42, ALogP 3.96, HBA 4, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1nc2ccccc2n1-c1ccccc1Cl
InChIKey: QECUSSDJYWBUDZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 390.87, ALogP 5.94, HBA 3, HBD 2, PSA 58.95, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: YFRPYRGBQBMLTB-XYOKQWHBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.58, ALogP 5.04, HBA 5, HBD 1, PSA 75.71, QED 0.18
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): Cn1c(-c2cccnc2)c(CCCCCC(=O)N2CCC(NCCCC[C@H](N[C@@H]3CCc4ccccc4N(CC(=O)[O-])C3=O)C(=O)[O-])CC2)c2cc(Cl)ccc21.[Na+].[Na+]
InChIKey: XFGMQTIQRFFCKB-PDDGOOSOSA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 785.39, ALogP 6.22, HBA 8, HBD 4, PSA 157.1, QED 0.09
Compound (SMILES): Cn1c(-c2cccnc2)c(CCCCCC(=O)NCCNCCCC[C@H](N[C@H]2CCc3ccccc3N(CC(=O)[O-])C2=O)C(=O)[O-])c2cc(Cl)ccc21.[K+].[K+]
InChIKey: LYGQTRCRYPLXAV-VIZPSHFESA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 745.32, ALogP 5.35, HBA 8, HBD 5, PSA 165.89, QED 0.08
Compound (SMILES): Cn1cc(C2=C(c3cc[nH]c3)C(=O)NC2=O)c2ccccc21
InChIKey: MFGMCPNDXYDUME-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.31, ALogP 2.07, HBA 3, HBD 2, PSA 66.89, QED 0.71
Compound (SMILES): Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: AXRADSPPGKCCQJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.33, ALogP 2.75, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): O=C(O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1
InChIKey: BXSHMKJGVLLOJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 481, ALogP 4.12, HBA 4, HBD 2, PSA 77.81, QED 0.53
Compound (SMILES): O=S(=O)(NCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: IFLKJXODCJWDBQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.4, ALogP 2.47, HBA 3, HBD 2, PSA 74.85, QED 0.69
Compound (SMILES): CSc1ccc2c(c1)c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C
InChIKey: LNUGXHAKACPLMW-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 401.49, ALogP 3.96, HBA 5, HBD 1, PSA 56.03, QED 0.42
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc(OCc5ccccc5)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: VVOIKNNKVBSZJQ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 461.52, ALogP 4.82, HBA 5, HBD 1, PSA 65.26, QED 0.38
Compound (SMILES): Cc1c(-c2cccnc2)n(CCCCP(=O)(O)OC2CCc3ccccc3N(CC(=O)O)C2=O)c2ccccc12
InChIKey: SZSBKICHQOPSHU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 561.58, ALogP 5.43, HBA 6, HBD 2, PSA 121.96, QED 0.2
Compound (SMILES): Cn1cc(C2=C(c3cc4ccccc4n3C)C(=O)NC2=O)c2ccccc21
InChIKey: MYVWPFIWWMGBTO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.4, ALogP 3.24, HBA 4, HBD 1, PSA 56.03, QED 0.56
Compound (SMILES): Cc1ccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2ccc(C)cc2)cc1
InChIKey: XXROTZOKAQSJRO-BJMVGYQFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.56, ALogP 5.83, HBA 2, HBD 1, PSA 41.99, QED 0.27
Compound (SMILES): CCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: NMPSBQCWPUSRMH-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 383.45, ALogP 4.11, HBA 4, HBD 1, PSA 56.03, QED 0.54
Compound (SMILES): Clc1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: HEOTUKSOHVSEDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.59, ALogP 4.18, HBA 4, HBD 1, PSA 50.7, QED 0.71
Compound (SMILES): Cn1cc(C2=C(c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: HSFXDRBLOFSTNL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.5, ALogP 4.75, HBA 4, HBD 1, PSA 56.03, QED 0.42
Compound (SMILES): O=C1NCC(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: BLWFEWHEZAZRFX-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 313.36, ALogP 3.69, HBA 1, HBD 3, PSA 60.68, QED 0.52
Compound (SMILES): O=C1NC(=O)[C@@H](c2c[nH]c3ccccc23)[C@H]1c1c[nH]c2ccccc12
InChIKey: QBMMMCZNMCDPBJ-HDICACEKSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 3.17, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O
InChIKey: SWAWYMIKGOHZMR-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.37, ALogP 3.56, HBA 2, HBD 2, PSA 68.96, QED 0.55
Compound (SMILES): O=C/C=C/c1ccccc1
InChIKey: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 132.16, ALogP 1.9, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)NC(C)(C)CCCc2cccnc2)c2ccc(OC)cc2)cc1
InChIKey: HHFFZSZNKNABAB-VZUCSPMQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 470.61, ALogP 6, HBA 4, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): CCCCC/C(=C/C=C/C(=O)N[C@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIKey: HLCHRSFXEXAMLU-GAQJZQPWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.6, ALogP 6.14, HBA 3, HBD 1, PSA 51.22, QED 0.24
Compound (SMILES): Cn1cc(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc21
InChIKey: WERUZASLJJAWCD-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.37, ALogP 3.16, HBA 4, HBD 1, PSA 56.03, QED 0.57
Compound (SMILES): CCC[C@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: CGFVIXODNJQCKT-SLQBRAFXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.64, ALogP 6.39, HBA 4, HBD 1, PSA 60.45, QED 0.23
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: KCBBKYDLIADLOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 342.35, ALogP 3.49, HBA 4, HBD 1, PSA 64.24, QED 0.57
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)N[C@@H](CCCc2cccnc2)C2CCCC2)c2ccc(OC)cc2)cc1
InChIKey: QWEYHNYMNWYTTI-SMJOQDSUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.68, ALogP 6.78, HBA 4, HBD 1, PSA 60.45, QED 0.22
Compound (SMILES): C[C@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: ACLSUALHMZIIAQ-NINHTKBVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.51, ALogP 5.88, HBA 2, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): COc1cccc(/C(=C\C=C\C(=O)NCCCCc2cccnc2)c2cccc(F)c2)c1
InChIKey: YTWAHMJSTIPNPF-TZDGRNIHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.52, ALogP 5.36, HBA 3, HBD 1, PSA 51.22, QED 0.27
Compound (SMILES): Nc1ccc2cncnc2c1
InChIKey: JBFKTGKPNDZSPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 145.17, ALogP 1.21, HBA 3, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): Fc1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: IEMOICPYMPGBAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 319.14, ALogP 3.67, HBA 4, HBD 1, PSA 50.7, QED 0.73
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: MLCOQXAOFUUHCJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.43, ALogP 2.86, HBA 3, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): COc1ccc(/C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2ccccc2)cc1
InChIKey: VDNHRLWFBHTMGP-HUVLGCKISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.56, ALogP 5.61, HBA 3, HBD 1, PSA 51.22, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C
InChIKey: IODCGJGLMDWAMV-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 412.45, ALogP 3.2, HBA 5, HBD 2, PSA 85.13, QED 0.51
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc(C(N)=O)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: MAVRPMAQYGWFRL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.42, ALogP 2.34, HBA 5, HBD 2, PSA 99.12, QED 0.52
Compound (SMILES): CNc1ccc2cncnc2c1
InChIKey: RCKARIZPXGPJSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 159.19, ALogP 1.67, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1
InChIKey: GSNUVPVGNUTESH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 429.01, ALogP 5, HBA 3, HBD 1, PSA 40.51, QED 0.73
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1
InChIKey: LZLFOPCRHMBFCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 422.96, ALogP 4.49, HBA 3, HBD 1, PSA 40.51, QED 0.66
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: KYAGZPGUYGDWKP-ZCQBWMKESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.64, ALogP 5.63, HBA 6, HBD 1, PSA 78.91, QED 0.23
Compound (SMILES): O=S(=O)(NCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: BNPIVLDNPJIRGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 301.37, ALogP 2.08, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc([S+](C)[O-])cc34)C(=O)NC2=O)c2ccccc21
InChIKey: LSEGJFNURUHKDG-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.49, ALogP 2.97, HBA 5, HBD 1, PSA 79.09, QED 0.41
Compound (SMILES): C[C@@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: ACLSUALHMZIIAQ-FQDIRGPQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.51, ALogP 5.88, HBA 2, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): O=S(=O)(NCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: ZJXTWEVALRBFSX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 343.45, ALogP 3.25, HBA 3, HBD 2, PSA 74.85, QED 0.62
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: OVSKGTONMLKNPZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.39, ALogP 3.15, HBA 6, HBD 1, PSA 99.17, QED 0.32
Compound (SMILES): C[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LOQXSSJCGYOAJJ-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 315.4, ALogP 2.47, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): O=S(=O)(CCC1CCCCC1)NCCc1c[nH]cn1
InChIKey: MAOMNRYFZWWBCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 285.41, ALogP 1.84, HBA 3, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)C[C@@H](O)c2ccccc21
InChIKey: NAOVAFKNZRPXJP-JENIJYKNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.44, ALogP 1.59, HBA 5, HBD 4, PSA 127.17, QED 0.52
Compound (SMILES): CC(=O)O[C@@H]1C[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N(CC(=O)O)c2ccccc21
InChIKey: QOCRVMPEJMYGJB-IRFCIJBXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.48, ALogP 2.16, HBA 6, HBD 3, PSA 133.24, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: RBCVLJAJDFYFGI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 385.53, ALogP 4.42, HBA 3, HBD 2, PSA 74.85, QED 0.48
Compound (SMILES): O=S(=O)(NCCCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: UUAWWISMNODERN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.51, ALogP 4.03, HBA 3, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): O=S(=O)(NCCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: VUAQDQKFMONHOQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.48, ALogP 3.64, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): CC[C@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: LWZKRPZJSXUBIQ-FWSSAACNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.61, ALogP 6, HBA 4, HBD 1, PSA 60.45, QED 0.26
Compound (SMILES): Cc1ccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2ccc(C)cc2)cc1
InChIKey: QOSBWTPYDSLSLM-ZQRDMSKRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.59, ALogP 6.21, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3cccc(F)c3)CC2)c2ccccc21
InChIKey: KMSKXJPLTGSPJJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.68, ALogP 3.84, HBA 5, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): Cc1cc(O)cc(=O)o1
InChIKey: NSYSSMYQPLSPOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55