lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(-c2cc[nH]n2)cc1)C1CCCCCC1
InChIKey: RXLJEADEYQHTHF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.72, ALogP 6.98, HBA 5, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): COc1cc(CC2NCCc3c2[nH]c2ccccc32)ccc1O
InChIKey: OEEYTUHADZPSPZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.38, ALogP 3.31, HBA 3, HBD 3, PSA 57.28, QED 0.7
Compound (SMILES): N=C(N)NC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc2ccccc2c1
InChIKey: WXZODWDNBILIOB-FGZHOGPDSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.5, ALogP 3.12, HBA 3, HBD 3, PSA 91.44, QED 0.44
Compound (SMILES): CCCCn1c(=O)[nH]c2c(cnn2-c2cccc(Cl)c2)c1=N
InChIKey: GKOXKVYQYNNJOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory concentration against R[3H]-N6-PIA binding to adenosine A1 receptor in rat whole brain membrane
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 317.78, ALogP 2.45, HBA 5, HBD 2, PSA 79.46, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJLKYUMEUZAMMP-LFPYAGEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against Opioid receptor kappa 1 of guinea pig cerebellum using [3H]bremazocine as the radioligand using competition binding assays.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1603
Compound (SMILES): Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: ZJZMAUBKRKIVPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 355.37, ALogP 3.89, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(-c2cc[nH]n2)cc1
InChIKey: GSPCXZWDLHIDLV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 489.67, ALogP 6.46, HBA 5, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(OC)ccc23)cc1
InChIKey: YKIRTWHNOVJCJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 408.5, ALogP 3.53, HBA 6, HBD 0, PSA 52.93, QED 0.56
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOC(C)C1
InChIKey: NRKLXGGYHAGGCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412.53, ALogP 5.05, HBA 4, HBD 0, PSA 34.47, QED 0.43
Compound (SMILES): O=C1N(Cc2cccc(CCO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: PHJUBIAVEOBIMZ-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 590.72, ALogP 4.48, HBA 5, HBD 4, PSA 112.92, QED 0.19
Compound (SMILES): O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: HMBROJULWCDLQT-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 562.67, ALogP 4.65, HBA 5, HBD 4, PSA 112.92, QED 0.22
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: IPSNCGJWCSQSPB-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 590.68, ALogP 4.64, HBA 5, HBD 4, PSA 129.99, QED 0.2
Compound (SMILES): CCCCC1(CCCC)Oc2cccc(N(CCCN)C(=O)c3ccc(CN)cc3)c2O1
InChIKey: UJSVDCBGZRCFNP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.6, ALogP 4.99, HBA 5, HBD 2, PSA 90.81, QED 0.49
Compound (SMILES): CCc1ccccc1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: MKHPRZXKLFMFAP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.45, ALogP 3.76, HBA 5, HBD 3, PSA 105.82, QED 0.66
Compound (SMILES): CCN(CC)CCOc1ccc(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: PWESNWJNRDIXTH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.63, ALogP 4.53, HBA 7, HBD 3, PSA 118.29, QED 0.43
Compound (SMILES): Nc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1-c1cc[nH]n1
InChIKey: DRIQIEGYOOXTGG-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 627.75, ALogP 4.92, HBA 6, HBD 5, PSA 147.39, QED 0.14
Compound (SMILES): c1cncc(Cc2c[nH]cn2)c1
InChIKey: IQMRECYOUIKYGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1N
InChIKey: KDXDWVNUODBVJT-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 575.71, ALogP 4.84, HBA 5, HBD 4, PSA 118.71, QED 0.2
Compound (SMILES): Nc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1F
InChIKey: ZKXPPUAKSSRSJN-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 579.68, ALogP 4.67, HBA 5, HBD 4, PSA 118.71, QED 0.2
Compound (SMILES): Nc1cc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIKey: GUUBIMLFZZKWRX-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 579.68, ALogP 4.67, HBA 5, HBD 4, PSA 118.71, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NVXNLVNWFQMECM-FYFZKTLJSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 654.66, ALogP 2.63, HBA 9, HBD 6, PSA 216.69, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GYFYCGMUNLSJCM-XPKRSZDKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 702.71, ALogP 4.12, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(c1ccc(CN=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KKGVDJMIRWTBLK-LKSOTSKPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 702.71, ALogP 3.72, HBA 9, HBD 6, PSA 216.69, QED 0.06
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(C3CCNCC3)sc2s1
InChIKey: UBYQAAFWURXABG-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.62, ALogP 1.99, HBA 8, HBD 4, PSA 137.49, QED 0.38
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: SVHYTSHIZOYMFB-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WPNGOVIGRGIGBK-SJOQPYOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 Protease
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 681.88, ALogP 4.35, HBA 8, HBD 4, PSA 131.17, QED 0.18
Compound (SMILES): O=C(Cc1ccccn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: FEICASSQSGPGGQ-QQGWDPLKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 665.79, ALogP 5.77, HBA 6, HBD 3, PSA 122.65, QED 0.15
Compound (SMILES): Oc1c(CN2CCCCCC2)ccc2cnccc12
InChIKey: WENAKUUUVPKYET-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 256.35, ALogP 3.32, HBA 3, HBD 1, PSA 36.36, QED 0.9
Compound (SMILES): CCC(c1cccc(NC(=O)CCNC2C=Cc3ccccc32)c1)c1c(O)oc2ccccc2c1=O
InChIKey: MKNQDBOOQGZBRF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.56, ALogP 5.73, HBA 5, HBD 3, PSA 91.57, QED 0.3
Compound (SMILES): CCC(=O)NCCc1c(OCC[N+](C)(C)C)ccc2ccc(OC)cc12.[I-]
InChIKey: RCPHWESDEGYMSQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 359.49, ALogP 3, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): O=C1N(Cc2cccc(Cn3cccn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: MWLXVUTUBLGYCG-MDOFDWFASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 626.76, ALogP 5.19, HBA 6, HBD 3, PSA 110.51, QED 0.19
Compound (SMILES): NCCCN1C(=O)C(CCN)N=C(c2ccccc2)c2cc(N(Cc3ccccc3)Cc3ccccc3)ccc21
InChIKey: ZSXXLRCQJZBXSP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 531.7, ALogP 5.14, HBA 5, HBD 2, PSA 87.95, QED 0.28
Compound (SMILES): N=C(N)NCC1N=C(c2ccccc2)c2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2N(CCCN=C(N)N)C1=O
InChIKey: LPYWCJNVFOCEBX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 601.76, ALogP 3.59, HBA 5, HBD 5, PSA 162.21, QED 0.09
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: UZKBSZSTDQSMDR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.81, ALogP 3.33, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1c(C(=O)c2ccc(C#N)c3ccccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: UPMARMNIDOFZNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.52, ALogP 4.54, HBA 5, HBD 0, PSA 58.26, QED 0.44
Compound (SMILES): O=C(c1ccc(O)c2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: CTEQWDXFCZEIGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 400.48, ALogP 4.06, HBA 5, HBD 1, PSA 54.7, QED 0.51
Compound (SMILES): c1ccc(Cc2c[nH]cn2)nc1
InChIKey: YSOIYRCVNZBHGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: QQBJVZITBVPJOA-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 561.69, ALogP 4.53, HBA 5, HBD 4, PSA 118.71, QED 0.21
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)c1cccc2ccoc12
InChIKey: MITVBOWRUQYOMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.44, ALogP 3.95, HBA 5, HBD 0, PSA 47.61, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1ccccc1
InChIKey: FYYSYFOJZPFEJJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.82, ALogP 4.17, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cc(Cl)cc2c3cc[nH]cc-3nc12
InChIKey: KOXXGGWDLJEGBA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.75, ALogP 2.69, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cc1c(C(=O)c2ccc3occc3c2)c2ccccc2n1CCN1CCOCC1
InChIKey: XBSGXJBQLLJTNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 388.47, ALogP 4.26, HBA 5, HBD 0, PSA 47.61, QED 0.48
Compound (SMILES): CCCCc1ccnc([C@H](CC2CCCCC2)NC(=O)c2ccc(CN)cc2)c1
InChIKey: OXYFUVOOEJABQT-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 393.58, ALogP 5.32, HBA 3, HBD 2, PSA 68.01, QED 0.61
Compound (SMILES): CCCCc1ccnc([C@H](CC2CCCCC2)NC(=O)CCCCN(CCCC)CCCC)c1
InChIKey: ZLINJWAUHWOYCM-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 471.77, ALogP 7.62, HBA 3, HBD 1, PSA 45.23, QED 0.22
Compound (SMILES): CCCc1ccc(CCC(=O)O)cc1OCCCOc1cc(O)c(-c2cc[nH]n2)cc1CC
InChIKey: NUDWJGREVDPBAJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 452.55, ALogP 5.16, HBA 5, HBD 3, PSA 104.67, QED 0.31
Compound (SMILES): CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCCCOc1ccc(C(=O)O)cc1
InChIKey: WHEOFBARILXLCF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 410.47, ALogP 4.67, HBA 5, HBD 3, PSA 104.67, QED 0.4
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
InChIKey: JCUUKJCQSJPTGN-SOKJMZBUSA-N
Target: IgA-specific serine endopeptidase autotransporter (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P09790
Assay: Inhibitory concentration against type 1 IgA1 proteinases secreted by Neisseria gonorrhoeae
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.51, ALogP -1.07, HBA 6, HBD 3, PSA 147.56, QED 0.46
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: VKBWHHDLZWUCHL-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.72, ALogP 3.12, HBA 8, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCCc1ccccc1)C2
InChIKey: PKXQAXLRYCUFOX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 392.59, ALogP 5.15, HBA 3, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): COC(=O)c1c(N)ncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SNSGFXGACXLVKM-KQYNXXCUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.27, ALogP -2.3, HBA 10, HBD 5, PSA 160.05, QED 0.38
Compound (SMILES): c1cc(CCc2c[nH]cn2)ccn1
InChIKey: JWBSRLPKZFKHSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cncc(CCCc2c[nH]cn2)c1
InChIKey: USFDQTKOPQREEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1nc(CCCC2CCNCC2)c[nH]1
InChIKey: YPGRNKJNOSUCLY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 193.29, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: WBEKUEKRXIUAHQ-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 672.81, ALogP 5.65, HBA 7, HBD 4, PSA 134.68, QED 0.15
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(CN3C(=O)N(Cc4ccc5[nH]ncc5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1
InChIKey: OMCGYRQJCQVPHF-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 680.81, ALogP 5.9, HBA 6, HBD 4, PSA 134.68, QED 0.14
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CBr)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIKey: LRSLFUFIPGGTLJ-UUOKFMHZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.13, ALogP -0.78, HBA 9, HBD 4, PSA 156.66, QED 0.31
Compound (SMILES): NC[C@H]1O[C@@H](Nc2ncnc(N)c2[N+](=O)[O-])[C@H](O)[C@@H]1O
InChIKey: ATDHOVSNWBQUML-UUOKFMHZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 286.25, ALogP -2.22, HBA 10, HBD 5, PSA 182.68, QED 0.3
Compound (SMILES): NC(=O)c1cc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIKey: BLPYBPRQGPFMDB-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 607.69, ALogP 4.18, HBA 5, HBD 4, PSA 135.78, QED 0.2
Compound (SMILES): Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCC(c1ccccc1)c1ccccc1)C2
InChIKey: SBYWDPHGZJEZBN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 468.69, ALogP 6.74, HBA 3, HBD 1, PSA 26.71, QED 0.4
Compound (SMILES): CN1CCN(CCCNc2cc(Cl)ccc2Sc2ccccc2)CC1
InChIKey: SWBDFIPDKIARNS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 375.97, ALogP 4.54, HBA 4, HBD 1, PSA 18.51, QED 0.72
Compound (SMILES): CC1=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C(c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)(C)C
InChIKey: VAKKSARVQTZBHL-XTCLZLMSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 569.59, ALogP 4.36, HBA 10, HBD 1, PSA 165.71, QED 0.23
Compound (SMILES): CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCOc1ccc(CCC(=O)O)cc1
InChIKey: HYEXDGBYNKUCCI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.47, ALogP 4.21, HBA 5, HBD 3, PSA 104.67, QED 0.41
Compound (SMILES): O=C(c1c2ccccc2cc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: RRQVNTVMFGBTOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 2965 nM (pChEMBL 5.53000020980835)
Descriptors: MW 434.54, ALogP 5.51, HBA 4, HBD 0, PSA 34.47, QED 0.27
Compound (SMILES): O=C(c1ccc2ccoc2c1)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: CDZPYGPEJCBABG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.44, ALogP 3.95, HBA 5, HBD 0, PSA 47.61, QED 0.5
Compound (SMILES): O=C(c1ccc2occc2c1)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: SRGDBDFYMXFTMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 374.44, ALogP 3.95, HBA 5, HBD 0, PSA 47.61, QED 0.5
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](CO)CC(C)C)c-2c1C
InChIKey: GSMWUWXMHHXWOW-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against membranes from yeast cells transformed with human A1 receptor (hA1)
Measurement: IC50 = 1754 nM (pChEMBL 5.760000228881836)
Descriptors: MW 338.46, ALogP 4.01, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)cc1
InChIKey: ZOQAYLAHTNMBEF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.43, ALogP 3.5, HBA 5, HBD 3, PSA 105.82, QED 0.66
Compound (SMILES): Clc1ccc2[nH]c3cnccc3c2c1
InChIKey: YOYDGKNKZANQBG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 202.64, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.6
Compound (SMILES): CCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: ALACOZSEHQPASW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 358.49, ALogP 3.98, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): O=C(O)CCNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: HEEGTQHWZIKDSO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.51, ALogP 3.1, HBA 5, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): COc1ccc(CCCCN2CCc3c(ccc(CN4CCCCCC4)c3O)C2)cc1
InChIKey: VVUAYXCELXXUIK-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.61, ALogP 5.16, HBA 4, HBD 1, PSA 35.94, QED 0.6
Compound (SMILES): Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCCc1ccc(F)cc1)C2
InChIKey: BEWIUPOAXFMUIY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.58, ALogP 5.29, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCCCC(c1ccccc1)c1ccccc1)C2
InChIKey: ASVLWERYKONSMB-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.74, ALogP 7.52, HBA 3, HBD 1, PSA 26.71, QED 0.29
Compound (SMILES): CC1=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C(c2cccc([N+](=O)[O-])c2)/C1=C(\O)OCC1CCCO1
InChIKey: OSQXDLXGECZIEZ-SLEBQGDGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 597.6, ALogP 3.74, HBA 11, HBD 1, PSA 174.94, QED 0.2
Compound (SMILES): CC1=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C(c2cccc([N+](=O)[O-])c2)/C1=C(\O)OCC1CCCCO1
InChIKey: HSRXFCRDBFXKGT-ZZIIXHQDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 611.63, ALogP 4.13, HBA 11, HBD 1, PSA 174.94, QED 0.2
Compound (SMILES): COC(=O)c1cncnc1N[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O
InChIKey: WAFIMNYYHKSJQV-FDDDBJFASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.27, ALogP -1.92, HBA 9, HBD 4, PSA 139.82, QED 0.47
Compound (SMILES): COC(=O)c1cncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YFTGPAQFMBDJCB-FDDDBJFASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 285.26, ALogP -1.89, HBA 9, HBD 4, PSA 134.03, QED 0.47
Compound (SMILES): NCCc1ccc(Oc2ccccc2)cc1
InChIKey: JNHPLGDXCJAUBX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 213.28, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): N#Cc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1
InChIKey: GXUHQPSKNQPPHR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.34, ALogP 3.27, HBA 2, HBD 2, PSA 51.61, QED 0.71
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)c2ccccc12
InChIKey: DGDLOOOSQHMUGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.53, ALogP 4.67, HBA 5, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)c2ccccc12
InChIKey: QWHSUXWDDKWTOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 4.37, HBA 5, HBD 0, PSA 43.7, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nnnn3CC(=O)O)CO[C@@H]21
InChIKey: WWSPYUUDJNNJFH-IAPPQJPRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 624.63, ALogP 1.14, HBA 13, HBD 2, PSA 184.3, QED 0.13
Compound (SMILES): CC(=O)NCCNc1[nH]c(-c2ccccc2)nc2nc(C)c(C)c1-2
InChIKey: RHBHHAJRAODTML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against membranes from yeast cells transformed with human A1 receptor (hA1)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.4, ALogP 2.74, HBA 4, HBD 3, PSA 82.7, QED 0.63
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCc3ccncc3)c2c1C
InChIKey: GSAIXPLBVQLLNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against membranes from yeast cells transformed with human A1 receptor (hA1)
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 329.41, ALogP 4.25, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): CCCCC1(CCCC)Oc2cccc(NC(=O)c3ccc(CN)cc3)c2O1
InChIKey: YCZAAGOVUKXJFY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 382.5, ALogP 5.25, HBA 4, HBD 2, PSA 73.58, QED 0.62
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCCN3CCNC3=O)c2c1C
InChIKey: KQKYOWHVYGWBHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against membranes from yeast cells transformed with human A1 receptor (hA1)
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.43, ALogP 2.68, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)csc2Br)cc1
InChIKey: OCVZODLPTGAJKD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.38, ALogP 3.43, HBA 7, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: QJYMHIUQOMYZKT-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): COC(=O)c1c(Cl)ncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FPYPCUGENCVQAW-KQYNXXCUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.7, ALogP -1.23, HBA 9, HBD 4, PSA 134.03, QED 0.4
Compound (SMILES): O=C(CS)N[C@@H]1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O
InChIKey: CZDSEQUNZGMJPF-WYAMFQBQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.42, ALogP 1.16, HBA 4, HBD 3, PSA 86.71, QED 0.72
Compound (SMILES): Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: OGCRITYNYRWHGG-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.67, ALogP 7.02, HBA 3, HBD 1, PSA 26.71, QED 0.36
Compound (SMILES): NC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc2ccccc2c1
InChIKey: ROTSHVRWLRNQLZ-FGZHOGPDSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 360.46, ALogP 3.6, HBA 3, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): COc1ccc(/C(C#N)=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: BZZNWCSTGMTJMR-OVCLIPMQSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 3.78, HBA 4, HBD 0, PSA 51.48, QED 0.62
Compound (SMILES): CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCOc1cccc(CC(=O)O)c1
InChIKey: SUXJSQZVSPMUPT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.44, ALogP 3.82, HBA 5, HBD 3, PSA 104.67, QED 0.45
Compound (SMILES): Cc1c(C)c(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c(C)c1C
InChIKey: STELUSFALOLRBI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 406.53, ALogP 4.74, HBA 5, HBD 3, PSA 105.82, QED 0.57
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: AARNQLLNJKVQBF-GWFJUFKTSA-N
Target: IgA-specific serine endopeptidase autotransporter (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P09790
Assay: Inhibitory concentration against type 1 IgA1 proteinases secreted by Neisseria gonorrhoeae
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.52, ALogP -1.67, HBA 6, HBD 3, PSA 153.35, QED 0.44
Compound (SMILES): Cc1c(C(=O)c2cc3ccccc3o2)c2ccccc2n1CCN1CCOCC1
InChIKey: RXEVJTKPTYQXDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 388.47, ALogP 4.26, HBA 5, HBD 0, PSA 47.61, QED 0.48
Compound (SMILES): Cc1c(C(=O)c2ccc3cccnc3c2)c2ccccc2n1CCN1CCOCC1
InChIKey: MKFQSRZGXGZRFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 399.49, ALogP 4.06, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=C(c1ccc2ncccc2c1)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: KUMZSRGMBGBYSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 385.47, ALogP 3.75, HBA 5, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): O=C(NC1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O)C(S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-WTLQVUHWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): Oc1c(CN2CCCCCC2)ccc2c1CCN(CCC(c1ccccc1)c1ccccc1)C2
InChIKey: XYVJLKCMXMUPKZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 454.66, ALogP 6.35, HBA 3, HBD 1, PSA 26.71, QED 0.45
Compound (SMILES): CB(O)c1ccccc1
InChIKey: AUWBRSDXARJHOJ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the inhibition of chymotrypsin
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 119.96
Compound (SMILES): COc1ccc(/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: XUPZQTOIODRVQV-XNTDXEJSSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibitory activity towards SrtA (sortase A)
Measurement: IC50 = 22957 nM (pChEMBL 4.639999866485596)
Descriptors: MW 295.34, ALogP 3.78, HBA 4, HBD 0, PSA 51.48, QED 0.62
Compound (SMILES): COc1ccc(/C(C#N)=C/c2cc(OC)ccc2OC)cc1
InChIKey: HIZRJOUYMUFYHL-XNTDXEJSSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibitory activity towards SrtA (sortase A)
Measurement: IC50 = 9244 nM (pChEMBL 5.03000020980835)
Descriptors: MW 295.34, ALogP 3.78, HBA 4, HBD 0, PSA 51.48, QED 0.62
Compound (SMILES): CCOc1c(Cl)cc2c3cc[nH]cc-3nc2c1Cl
InChIKey: BPMGVAZIHDNZRC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 281.14, ALogP 4.37, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COc1c(Cl)cc2c3cc[nH]cc-3nc2c1Cl
InChIKey: CWCVWNBVEOYUAU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 267.12, ALogP 3.98, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): Clc1cc(Cl)c2[nH]c3cnccc3c2c1
InChIKey: FMHUTFHLSOWTSV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 237.09, ALogP 4.02, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2[nH]c3cnccc3c2c1
InChIKey: DTIBSUIWQIHXOH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.2, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Cc1ccccc1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: CMOQWRCLKYBEOS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.43, ALogP 3.5, HBA 5, HBD 3, PSA 105.82, QED 0.66
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: IXZCWSWGVKLYOE-QAKAVFCJSA-N
Target: IgA-specific serine endopeptidase autotransporter (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P09790
Assay: Inhibitory concentration against type 1 IgA1 proteinases secreted by Neisseria gonorrhoeae
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.51, ALogP -2.8, HBA 7, HBD 5, PSA 182.37, QED 0.26
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3ccnc3)cc2)C2CCCCCC2)c(C)c1
InChIKey: SDNMAQBVEBLPGM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.6, ALogP 6.55, HBA 3, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): Cc1c(C(=O)c2cccc3cccnc23)c2ccccc2n1CCN1CCOCC1
InChIKey: JVPVYHNGWRWLBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 399.49, ALogP 4.06, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: JTNOVHSABZCNCD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.5, ALogP 1.53, HBA 8, HBD 1, PSA 79.7, QED 0.71
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54