lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QRGYLEAVFDZUPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 351.49, ALogP 3.9, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(C1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PSQYTGQRPMLWHV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 4.89, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2cc(Cl)ccc2Cl)CC1
InChIKey: CYXNIKYYBOULLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DZTIBAZROYTGNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1
InChIKey: SSRCYGATNWFTBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1O
InChIKey: KBCGBBYLFJDFMZ-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Sus scrofa
UniProt: P50578
Assay: Inhibition of pig ALR1 assessed as decrease in NADPH absorbance by spectrophotometry
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 309.3, ALogP 1.52, HBA 6, HBD 2, PSA 104.14, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: RERBOKHPWNZETI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): S=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MQXIYTFCVNTBIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 393.6, ALogP 4.6, HBA 2, HBD 1, PSA 18.51, QED 0.76
Compound (SMILES): O=C(C1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OZIJATBNGVKZLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 362.52, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): S=C(NC1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PRXRWYXQNGJSFH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 407.63, ALogP 4.99, HBA 2, HBD 1, PSA 18.51, QED 0.72
Compound (SMILES): CCCCNC(=O)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FFHUYSBLLHFVAT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 4.29, HBA 2, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1
InChIKey: CCHKZGVRIOKSEE-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 316.31, ALogP 2.31, HBA 6, HBD 4, PSA 107.22, QED 0.38
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1
InChIKey: HFANHGMQAAJDMD-VCHYOVAHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 358.26, ALogP 5.02, HBA 4, HBD 1, PSA 37.28, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YPWZEKADXUREJG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 4.83, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2c(Cl)cccc2Cl)CC1
InChIKey: FXIHNXHABMIRJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Br)cc2F)CC1
InChIKey: UGUGGNFIJUTHKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.42, ALogP 5.34, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(F)cc2Cl)CC1
InChIKey: OKSNOSDSHBATTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 429.97, ALogP 5.23, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): COc1ccc(C(C#N)(CCCNCc2c3ccccc3cc3ccccc23)C(C)C)cc1OC
InChIKey: LTJIEICMUPPKGH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.63, ALogP 7, HBA 4, HBD 1, PSA 54.28, QED 0.2
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: KZWBOZADOZKUCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.42, ALogP 4.55, HBA 5, HBD 1, PSA 46.51, QED 0.84
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: UVTULHSDBOGCQU-IEZKXTBUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.65, ALogP 4.63, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl
InChIKey: CHNUNORXWHYHNE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.23, ALogP 4.22, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: OBLWMYNSTHSSDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 503.49, ALogP 5.72, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: XJPZZAAKTVLITO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 504.38, ALogP 6.01, HBA 7, HBD 3, PSA 110.75, QED 0.27
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: AYZBGELVIWCHIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 449.52, ALogP 5.01, HBA 7, HBD 3, PSA 110.75, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2C(C)(C)C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SHMSECDXWNWTEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 492.59, ALogP 5.39, HBA 8, HBD 3, PSA 123.64, QED 0.3
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: DPZKEIWOADCWJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.32, ALogP 4.44, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): O=C(Oc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: VOPPBFQLAPMDPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.32, ALogP 4.44, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: UIUBXGQBTAGMLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: VANQOAFYCGMJFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: BJCDGEPFKSLHPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 5.09, HBA 4, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: UTAJHKSGYJSZBR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: DRDSZZCLAHXSAE-DIQFXESUSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: VJOZJBFMGBVMBJ-NNKZLPCBSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.98, ALogP 4.49, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): N#Cc1ccccc1Oc1ncnc(N2CCC(On3ccc(N)nc3=O)CC2)c1F
InChIKey: QVDSNGZBECVWHI-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.41, ALogP 1.52, HBA 10, HBD 1, PSA 132.18, QED 0.65
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: NXGSOYKUJRXNDI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha co-transfected with GAL4-PPAR fusion protein assessed as inhibition of TIPP703-induced response by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)c(C)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: PVSZVADVHFOODE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): CCCCOc1ccc(-c2cccc(C(=O)O)c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: ZQMRWLOZDCPEGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): CCCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: VHHPOJGXZXTKKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2Cl)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: LOWUDHVVHHIQKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 470.92, ALogP 4.75, HBA 8, HBD 3, PSA 123.64, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: INIPJCMUHKXHJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 616.65, ALogP 6.19, HBA 9, HBD 3, PSA 123.22, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: JDFGIOCJMJJUNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.63, ALogP 6.06, HBA 8, HBD 3, PSA 110.75, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C3CC3)n[nH]2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: YCGAVAFYTUFYPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 465.52, ALogP 4.3, HBA 8, HBD 4, PSA 139.43, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SAMCEVLBPWDZMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 495.59, ALogP 4.73, HBA 9, HBD 3, PSA 128.57, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc2Cl)CC1
InChIKey: KXTIIOOGQPWWGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.14, ALogP 5.49, HBA 9, HBD 3, PSA 117.23, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: PPCDZYRDXIKRDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 593.74, ALogP 4.4, HBA 11, HBD 3, PSA 135.05, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: YQPHBBQBBMIYLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 601.64, ALogP 5.47, HBA 9, HBD 3, PSA 117.23, QED 0.23
Compound (SMILES): CCN1CCN(c2cc(C(=O)Nc3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: HTEUQPWFMDGLKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 615.66, ALogP 5.86, HBA 9, HBD 3, PSA 117.23, QED 0.21
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O
InChIKey: JQTRPSHLFTZYHC-SESVXGAZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor ligand binding domain expressed in african green monkey COS7 cells co-transfected with Gal4-LBD by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.52, HBA 2, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC1(C)[C@H](O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O
InChIKey: QJRNEHJGTLWRJJ-BVYMYZFFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells after 3 hrs by scintillation counting
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.51, ALogP 4.31, HBA 2, HBD 3, PSA 56.25, QED 0.66
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: KXXXIKKXBFGUQQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.42, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: RYJBTTJPHRSGMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.42, ALogP 4.57, HBA 4, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: GBPWFEROSKGANZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.8, ALogP 3.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: YSBLIXSPAOEYEF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.86, ALogP 4.2, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(c2ncccc2Cl)CC1
InChIKey: UCPBNPYSVDRUJY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.88, ALogP 3, HBA 4, HBD 3, PSA 84.49, QED 0.63
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCCCC3)CC2)c2ccccc21
InChIKey: XWFLEYFEKNLMEU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.52, ALogP 2.91, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: PSAAADXYVOOEGH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.55, ALogP 3.3, HBA 5, HBD 1, PSA 59.27, QED 0.86
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCCCCCCC3)CC2)c2ccccc21
InChIKey: OGNMDRLCQRJUJR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 426.61, ALogP 4.08, HBA 5, HBD 1, PSA 59.27, QED 0.8
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCC4(CCCCC4)C3)CC2)c2ccccc21
InChIKey: BRUFUSCPTGDWCD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.62, ALogP 4.08, HBA 5, HBD 1, PSA 59.27, QED 0.78
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: VJOZJBFMGBVMBJ-WYYVUSADSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 468.98, ALogP 4.49, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(C[C@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: DRDSZZCLAHXSAE-MQFKZAGTSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: RAOCRURYZCVHMG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 249.27, ALogP 2.53, HBA 4, HBD 2, PSA 76.24, QED 0.87
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: FULWKFKPUMGENO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C
InChIKey: LBNVANDBNOMBKR-SETSBSEESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 622.16, ALogP 6.23, HBA 5, HBD 2, PSA 62.83, QED 0.2
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CCC[C@H]2N3)C2CC2)c1C
InChIKey: VUZIYEFWZVSMGP-MXBOTTGLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 621.17, ALogP 7.81, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: SXZFQYPWEANJGQ-RBISFHTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 646.99, ALogP 7.22, HBA 4, HBD 2, PSA 53.6, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2COC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: FBKBJZZYPYOSTA-RBISFHTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 647.98, ALogP 7.64, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CCC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: ZWGGBJBZHGMPEX-RNWIMVQKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 646, ALogP 8.8, HBA 3, HBD 1, PSA 41.57, QED 0.18
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)c1C
InChIKey: CAKYRTNLEUINCX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 609.16, ALogP 7.52, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C3(CC3)CNC2)C2CC2)c1C
InChIKey: MWTQWVAUSOFVSS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 607.14, ALogP 7.28, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: FUPYLBRXZJOVDD-SKCUWOTOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 631.98, ALogP 8.41, HBA 3, HBD 1, PSA 41.57, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CCNC1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: LEPZPTOEMLDSMH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 605.94, ALogP 7.87, HBA 3, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2(CC2)CNC1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: ASDPDWUVPBMSDF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 631.98, ALogP 8.26, HBA 3, HBD 1, PSA 41.57, QED 0.18
Compound (SMILES): CC1(C)CNCC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
InChIKey: NHKGQZOIJVMGNE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 633.99, ALogP 8.51, HBA 3, HBD 1, PSA 41.57, QED 0.18
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3COC[C@H]2N3)C2CC2)c1C
InChIKey: XGUNBNDCDWFBAF-SETSBSEESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 623.14, ALogP 6.65, HBA 5, HBD 1, PSA 60.03, QED 0.19
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CC[C@H]2N3)C2CC2)c1C
InChIKey: VFOWARSAQYEEOG-FYBSXPHGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 607.14, ALogP 7.42, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CCNC2)C2CC2)c1C
InChIKey: WMSGXMSFQWCEOR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 581.1, ALogP 6.88, HBA 4, HBD 1, PSA 50.8, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(Cl)ncn1
InChIKey: KNHQCAPUHAYVMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 3826 nM (pChEMBL 5.420000076293945)
Descriptors: MW 522.92, ALogP 6.79, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): COc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: VEXPKIRCYBYITI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 518.5, ALogP 6.15, HBA 7, HBD 2, PSA 93.96, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN)ncn1
InChIKey: KIMGPUJDZNAMSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 546.56, ALogP 5.51, HBA 8, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN)ncn1
InChIKey: PTWXGAHPCIQUHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 560.58, ALogP 5.9, HBA 8, HBD 4, PSA 122.78, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN)ncn1
InChIKey: GMIVUSAKVGKIOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 574.61, ALogP 6.29, HBA 8, HBD 4, PSA 122.78, QED 0.14
Compound (SMILES): CCN(CC)CCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: REDBMKRPRFVCHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 602.66, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: UOJUQBSCCIRCHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 602.66, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: FITNUKNIUJHPPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCC2COCCN2)ncn1
InChIKey: XPIADKIXMMYTSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 630.67, ALogP 6.32, HBA 9, HBD 4, PSA 118.02, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC2CCCN2)ncn1
InChIKey: PTTXMHGPBHSAPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 600.65, ALogP 6.69, HBA 8, HBD 4, PSA 108.79, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N[C@H]2CC[C@H](N)CC2)ncn1
InChIKey: REZFVUNAFUHYBW-YHBQERECSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 600.65, ALogP 6.82, HBA 8, HBD 4, PSA 122.78, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1
InChIKey: QQVLIPDYPZXRET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 600.65, ALogP 6.64, HBA 8, HBD 3, PSA 100, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCc2ccccn2)ncn1
InChIKey: GLYDCPPHXDVIKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 608.63, ALogP 7.19, HBA 8, HBD 3, PSA 109.65, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIKey: GGEALBVZDVXUND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.58, ALogP 5.98, HBA 8, HBD 2, PSA 97.2, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: DUSWCXDALWVDSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: FILQIUCXPQZUON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: FEYCSGXJKLRPJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.43, ALogP 3.36, HBA 4, HBD 3, PSA 84.49, QED 0.59
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccccn2)CC1
InChIKey: UNNCONODDKFEGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 2.34, HBA 4, HBD 3, PSA 84.49, QED 0.64
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: SWLPZDSHBZDWFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 3.49, HBA 4, HBD 3, PSA 84.49, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(C)=O)c1
InChIKey: GECAYOSQSVQYCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.32, ALogP 2.91, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YBINNPIWNMGBFX-NTCAYCPXSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.64, ALogP 6.24, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCC3(C)C)CC2)c2ccccc21
InChIKey: RPHDOCBCOFZZFY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 384.52, ALogP 2.76, HBA 5, HBD 1, PSA 59.27, QED 0.88
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(C)(C)CC3)CC2)c2ccccc21
InChIKey: SOBAXTKZXCMWII-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 398.55, ALogP 3.15, HBA 5, HBD 1, PSA 59.27, QED 0.86
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(C(C)(C)C)CC3)CC2)c2ccccc21
InChIKey: BSJAIRJURHYEBB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 426.61, ALogP 3.79, HBA 5, HBD 1, PSA 59.27, QED 0.81
Compound (SMILES): O=C(C[C@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: VJOZJBFMGBVMBJ-TYFFLDAKSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.98, ALogP 4.49, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@@]1(O)c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIKey: CMHGFGMNRHHGSN-UKILVPOCSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.48, ALogP 4.8, HBA 5, HBD 2, PSA 68.15, QED 0.7
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: AZLNYSCXKUKIRV-JXFKEZNVSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1
InChIKey: HHVUDVWMACNSOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 547.54, ALogP 5.54, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): COCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: WLXHZMYOVDOALX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 561.57, ALogP 6.2, HBA 8, HBD 3, PSA 105.99, QED 0.18
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: SEEFGSATQFGPPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.52, ALogP 5.01, HBA 7, HBD 3, PSA 110.75, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: OYFMIXVMTCYDNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.57, ALogP 5.83, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: ZVIKAJOZJVAHPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 491.6, ALogP 6, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIKey: AIWJVLQNYNCDSL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRAF
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.54, ALogP 6.4, HBA 5, HBD 1, PSA 62.53, QED 0.28
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(C)(C)CC3(C)C)CC2)c2ccccc21
InChIKey: VDOBZFFHOXPQEY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 426.61, ALogP 3.79, HBA 5, HBD 1, PSA 59.27, QED 0.81
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC4CCCCC4C3)CC2)c2ccccc21
InChIKey: MBHKGHDNJWASRA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 424.59, ALogP 3.54, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): COc1ccc2c(c1CC=C(C)C)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@]21O
InChIKey: OOAXWUFECWLVEQ-IZZNHLLZSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 422.52, ALogP 5.13, HBA 5, HBD 2, PSA 68.15, QED 0.65
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1
InChIKey: WURORWMCWDGYBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 336.36, ALogP 1.81, HBA 7, HBD 1, PSA 90.62, QED 0.6
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4cc(C(F)(F)F)ccc43)nc2n1C1CCOCC1
InChIKey: ZPKZKZHOCOFPQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 404.35, ALogP 2.83, HBA 7, HBD 1, PSA 90.62, QED 0.55
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(C(F)(F)F)cc43)nc2n1C1CCOCC1
InChIKey: VVFYORVEGPBUFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 404.35, ALogP 2.83, HBA 7, HBD 1, PSA 90.62, QED 0.55
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIKey: CZBNYTJYQPWJEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 354.35, ALogP 1.95, HBA 7, HBD 1, PSA 90.62, QED 0.59