lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(-c2ccccc2)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: UGESQUIYSVISDX-BPEUDQIESA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 702.85, ALogP 2.48, HBA 8, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIKey: BYXHQQCXAJARLQ-ZLUOBGJFSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.25, ALogP -1.57, HBA 4, HBD 4, PSA 121.52, QED 0.46
Compound (SMILES): CCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: LAFWUMIZQZGZAR-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 453.58, ALogP 6.41, HBA 5, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIKey: LDYLCLZQCXSJGH-YSMPRRRNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 562.62, ALogP 4.95, HBA 9, HBD 1, PSA 104.79, QED 0.24
Compound (SMILES): COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human HDM2 assessed as inhibition of HDM2-p53 interaction
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1
InChIKey: PVRYEWOXWGDQHA-URLMMPGGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding to p53
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 686.45, ALogP 5.89, HBA 6, HBD 1, PSA 77.84, QED 0.32
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cc(C#N)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: NPNNJZJVTXOACX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.05, ALogP 5.53, HBA 7, HBD 1, PSA 87.09, QED 0.37
Compound (SMILES): COc1ccc(I)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: JLYBTCUUMJBPSE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 421.24, ALogP 2.7, HBA 6, HBD 2, PSA 99.94, QED 0.63
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
InChIKey: QLROSWPKSBORFJ-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 2570395.78 nM (pChEMBL 2.5899999141693115)
Descriptors: MW 244.25, ALogP -0.83, HBA 4, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): C=Cc1cc(CNC(=O)CCCCCCCC)cc(OC)c1O
InChIKey: SHHVXPPLPHWPNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 389.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 319.45, ALogP 4.41, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): Cc1cccc2c1cc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(C(=N)N)cc1
InChIKey: RSKIMKNCTVVGCK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.61, ALogP 3.48, HBA 5, HBD 4, PSA 116.24, QED 0.31
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(C)C)[C@H]12
InChIKey: SKAOENNHESXSCC-SVAVSBTGSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 2540.97 nM (pChEMBL 5.590000152587891)
Descriptors: MW 332.4, ALogP 2.45, HBA 5, HBD 0, PSA 69.67, QED 0.57
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 173.21, ALogP -1.45, HBA 4, HBD 3, PSA 63.93, QED 0.42
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VTJUNIYRYIAIHF-IUCAKERBSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 0.44, HBA 3, HBD 2, PSA 83.63, QED 0.73
Compound (SMILES): CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: OJXNTDHQQMJPKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.49, ALogP 2.82, HBA 9, HBD 2, PSA 135.47, QED 0.39
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)OCC3=O)c1
InChIKey: OGPXTGFJHPRGJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 440.54, ALogP 4.44, HBA 6, HBD 1, PSA 77.1, QED 0.49
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cc(Cl)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: DGAMIPORAILRPW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.48, ALogP 6.32, HBA 6, HBD 1, PSA 63.3, QED 0.33
Compound (SMILES): COc1ccc(OCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: DANSKWKWCHMDDE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 411.46, ALogP 2.73, HBA 8, HBD 3, PSA 146.47, QED 0.45
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC2CC2)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: TUXKHWZQVHUZLX-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.59, ALogP 6.24, HBA 5, HBD 1, PSA 81.67, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZBLQIYPCUWZSRZ-QEJZJMRPSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 0.68, HBA 4, HBD 4, PSA 121.52, QED 0.52
Compound (SMILES): OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: AAYPLLWGPJQWCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin dependent kinase CDK1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: SHWLQEMPBGEKRV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.1, ALogP 4.81, HBA 5, HBD 1, PSA 99.92, QED 0.47
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C
InChIKey: NEIIKBWBBCJSQU-HESYKRBGSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 17701.09 nM (pChEMBL 4.75)
Descriptors: MW 306.36, ALogP 1.9, HBA 5, HBD 0, PSA 69.67, QED 0.69
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: SPIBJDVGRFDGQS-OXIQGZBJSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of [3H]-AMPA binding to human GluR2 receptors expressed in HEK 293 cells
Measurement: Ki = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 342.4, ALogP 1.51, HBA 6, HBD 4, PSA 115.82, QED 0.67
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1CC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: UVINFDHZYLCVTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 408.58, ALogP 6.72, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: FGBRLIYQKRWOSO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.54, ALogP 3.6, HBA 9, HBD 2, PSA 135.47, QED 0.33
Compound (SMILES): CCCc1cc(C(=O)C(C)(C)C)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: VTJDALXGXIUZSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.53, ALogP 6.03, HBA 3, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: VWWGEKCAPBMIFE-SRVKXCTJSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.62, ALogP 0.63, HBA 7, HBD 4, PSA 121.52, QED 0.33
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: WUBUIKIFZDDYMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 405.46, ALogP 2.7, HBA 7, HBD 3, PSA 137.24, QED 0.42
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: QKVHGMOFMMASRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 502.61, ALogP 6.13, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): COc1ccc(C#CCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: HACRWTCDRTUFGC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 391.43, ALogP 2.31, HBA 7, HBD 3, PSA 137.24, QED 0.56
Compound (SMILES): CN(C)Cc1cc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)ccc1Cl
InChIKey: HXSVHEUVMNLVAQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.05, ALogP 5.86, HBA 4, HBD 1, PSA 65.78, QED 0.45
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)NC(C)C)cc1
InChIKey: RBHQGEWNBVFZRU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.85, ALogP 3.96, HBA 5, HBD 4, PSA 107.47, QED 0.52
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: BLBKQSCECDPYAW-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.55, ALogP 6.51, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): CCCc1c(O[C@H](C(=O)O)c2ccc(C(C)C)cc2)c(Cl)cc2c1oc(=O)n2CC
InChIKey: NIUAMYAEHXOIEB-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.92, ALogP 5.55, HBA 5, HBD 1, PSA 81.67, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: SSLGSUIQZJQFAC-LRDDRELGSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 1.81, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): C[N+](C)(C)c1nc2c(s1)Cc1cc(-c3ccc(Oc4ccccc4)cc3)ccc1-2.[I-]
InChIKey: NESZOAFXZXRMBZ-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 399.54, ALogP 6.37, HBA 3, HBD 0, PSA 22.12, QED 0.33
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)C(C)C)c1
InChIKey: GESGVERTKKIPBY-NTCAYCPXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.96, ALogP 6.38, HBA 3, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): Oc1nc2c(c3ccccc13)Cc1ccc(F)cc1-2
InChIKey: JDHAGQFOPJNKLS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.26, ALogP 3.65, HBA 2, HBD 1, PSA 33.12, QED 0.52
Compound (SMILES): Oc1nc2c(c3ccccc13)Cc1cc(F)ccc1-2
InChIKey: YZRNXEMHDKXRRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 251.26, ALogP 3.65, HBA 2, HBD 1, PSA 33.12, QED 0.52
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(COCc4ccccc4)C3)c[nH]c21
InChIKey: WMRDIPXGTRJGIU-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 355.44, ALogP 1.44, HBA 6, HBD 4, PSA 98.9, QED 0.63
Compound (SMILES): CCCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: XYBMWPVGMYNSHV-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.37, ALogP 1.02, HBA 5, HBD 4, PSA 89.67, QED 0.66
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: LPHHBWPOGXWTGT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.04, ALogP 5.48, HBA 4, HBD 1, PSA 65.78, QED 0.51
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: TWGNTRGLYZCJJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.53, ALogP 5.57, HBA 6, HBD 3, PSA 85.42, QED 0.34
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(Cl)n1
InChIKey: KNHMVCIERLWSIP-XYOKQWHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.75, ALogP 3.54, HBA 5, HBD 1, PSA 61.6, QED 0.64
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCO)n1
InChIKey: FAIQUVMQXZIJEX-GXDHUFHOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 311.37, ALogP 2.29, HBA 7, HBD 3, PSA 93.86, QED 0.75
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QOTKZBTTZSPMNH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 454.53, ALogP 3.42, HBA 8, HBD 4, PSA 130.52, QED 0.38
Compound (SMILES): COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCC(N(C)C)CC2)cc1
InChIKey: AFAOLIDNHKFFAP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.67, ALogP 5.62, HBA 5, HBD 1, PSA 75.01, QED 0.44
Compound (SMILES): CCN(CC)CC1CN(C(=O)Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CCO1
InChIKey: GQICWVPXBLZMOB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 561.72, ALogP 5.63, HBA 6, HBD 1, PSA 84.24, QED 0.35
Compound (SMILES): CCO/C(O)=C(\c1ccnc(Cl)n1)c1nc2ccccc2s1
InChIKey: CTQQRWWTYJWQDS-WYMLVPIESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.8, ALogP 4.05, HBA 6, HBD 1, PSA 68.13, QED 0.58
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JMYRLNQOPYOOPO-APTPAJQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 330.38, ALogP 2.93, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CN(C)C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MPWARFWLVHUZKA-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.47, ALogP 3.04, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccn2)n1
InChIKey: CEGDZDZFPXLDNB-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CCN(CC)CCCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SDTAEHMYBHWTDK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 536.72, ALogP 6.16, HBA 7, HBD 3, PSA 100.64, QED 0.23
Compound (SMILES): CC(C)N(C#N)NC(=O)O[C@@H](C)CC1CCCCC1
InChIKey: YCYQOGPWUSMXGX-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 267.37, ALogP 3.18, HBA 4, HBD 1, PSA 65.36, QED 0.47
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)C(C)(C)C
InChIKey: QPRYSWVNTFKRJF-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 281.4, ALogP 3.57, HBA 4, HBD 1, PSA 65.36, QED 0.49
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCn2cncn2)n1
InChIKey: DAEOWAHJDLWYEO-FOWTUZBSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.42, ALogP 2.59, HBA 9, HBD 2, PSA 104.34, QED 0.67
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N
InChIKey: YWXWRCMYHIYBSJ-JTQLQIEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition constant against human cathepsin B in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 239.32, ALogP 2.4, HBA 4, HBD 1, PSA 65.36, QED 0.46
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccc(O)cc3)ccc1-2
InChIKey: PCFGRVVAZFUCLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 280.35, ALogP 3.67, HBA 4, HBD 2, PSA 59.14, QED 0.56
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(CC)c(O)c(OC)c1
InChIKey: YTHMFHLHFYIHKM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 355.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.46, ALogP 4.33, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): O=C(O)[C@]1(OCc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIKey: RJIQGJJBLBXIQI-MLYOOKFZSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 442.39, ALogP 2.47, HBA 6, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): CCCCCCCCC(=O)N1Cc2ccc(O)c(OC)c2NC1=O
InChIKey: VBTMRYCKFCPUSL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 3402 nM (pChEMBL 5.46999979019165)
Descriptors: MW 334.42, ALogP 4.03, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC=O
InChIKey: ZENZJGDPWWLORF-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 266.47, ALogP 6.22, HBA 1, HBD 0, PSA 17.07, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.68, ALogP 7.68, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4cccc(Cl)c4)C3)c[nH]c21
InChIKey: AJIYTACJJDEROQ-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.93, ALogP 2.66, HBA 6, HBD 4, PSA 89.67, QED 0.59
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(C(C)C)cc3Br)c3nc(C)cc1c32
InChIKey: JQXNCTRWJBQSDE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 485.47, ALogP 6.17, HBA 5, HBD 0, PSA 43.06, QED 0.4
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CNCCCN(C)c1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1
InChIKey: FQMSEJKTPZEELW-GHRIWEEISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 352.47, ALogP 2.93, HBA 7, HBD 2, PSA 76.87, QED 0.61
Compound (SMILES): Cc1ccc(CCNc2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)cc1
InChIKey: GVLARYLQUJSMTB-HEHNFIMWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.5, ALogP 4.85, HBA 6, HBD 2, PSA 73.63, QED 0.61
Compound (SMILES): CN(C)C(=O)Cn1c(-c2cccc(CN3CCCC(F)(F)C3)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: HQTFEPBOLXYHCQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 537.65, ALogP 6.37, HBA 4, HBD 1, PSA 65.78, QED 0.38
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: FQQPROZCOUSSJP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 508.63, ALogP 2.9, HBA 9, HBD 3, PSA 116.77, QED 0.36
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccncc2)n1
InChIKey: NOGTXAOWPCAFHN-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.43, ALogP 3.89, HBA 7, HBD 2, PSA 86.52, QED 0.68
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc([N+](=O)[O-])cc2)n1
InChIKey: FBNLHEVETHVATQ-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.47, ALogP 4.45, HBA 8, HBD 2, PSA 116.77, QED 0.34
Compound (SMILES): CN1/C(=C(/C#N)c2ccnc(Cl)n2)Sc2ccccc21
InChIKey: PIYXPSVUEHFFRH-UKTHLTGXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 300.77, ALogP 3.56, HBA 5, HBD 0, PSA 52.81, QED 0.6
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCN2CCCCC2)n1
InChIKey: ICJYEALBKFLIMA-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 378.51, ALogP 3.78, HBA 7, HBD 2, PSA 76.87, QED 0.77
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4ccccc4)cc3cn2)CC1
InChIKey: MMUWCCHKZMSZJM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.51, ALogP 2.93, HBA 6, HBD 2, PSA 70.31, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: XGQMGATWCLOGLI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 543.67, ALogP 6.51, HBA 7, HBD 3, PSA 106.63, QED 0.19
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JTQBYBYXFBNKGQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 557.7, ALogP 6.9, HBA 7, HBD 3, PSA 106.63, QED 0.16
Compound (SMILES): CN(C)Cc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)c1
InChIKey: BNGVYMYRSHIVNQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.61, ALogP 5.2, HBA 4, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)CN(C)C#N
InChIKey: CMHPXDDIIUHYPB-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 238.33, ALogP 2.3, HBA 4, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)[C@H](C)N(C)C#N
InChIKey: NITPHAADQHSKKD-RYUDHWBXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 252.36, ALogP 2.69, HBA 4, HBD 0, PSA 53.33, QED 0.43
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)c(C(C)=O)c1
InChIKey: NNEJIDTYNNKUKV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 335.44, ALogP 3.97, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)n[nH]c12
InChIKey: WWQWKPZOOVCWPK-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 370.48, ALogP 1.66, HBA 7, HBD 3, PSA 103.95, QED 0.61
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSC4CCCCC4)C3)c[nH]c21
InChIKey: LZLVASUZAHQVLG-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 363.53, ALogP 2.28, HBA 6, HBD 4, PSA 89.67, QED 0.64
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C4CCCCC4)cn32)n(Cc2ccccc2)c1=O
InChIKey: FSHOAOFFSOLCBW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.65, HBA 6, HBD 1, PSA 77.09, QED 0.55
Compound (SMILES): CCOc1cccc(-c2ccc(CN(C(=O)C(C)C)c3cccc(/C=C/C(=O)OC)c3)cc2)c1
InChIKey: ULFPZBDZSWUFSE-SAPNQHFASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 457.57, ALogP 6.13, HBA 4, HBD 0, PSA 55.84, QED 0.29
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCn2cccn2)n1
InChIKey: BVIWLXVVBNPYRI-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 375.46, ALogP 3.59, HBA 8, HBD 2, PSA 91.45, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccc(-n2cnnn2)cc1
InChIKey: OLFSHHYOFRIMLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Dissociation constant for ERK2 kinase
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.38, ALogP 2.53, HBA 8, HBD 1, PSA 98.73, QED 0.55
Compound (SMILES): CN(C)CCNc1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1
InChIKey: GFYJOQUYONEFNU-FOWTUZBSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.44, ALogP 2.86, HBA 7, HBD 2, PSA 76.87, QED 0.81
Compound (SMILES): C[C@@H](CC1CCCCC1)NC(=O)CN(C)C#N
InChIKey: VCNGJFMDDREGKE-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 237.35, ALogP 1.87, HBA 3, HBD 1, PSA 56.13, QED 0.59
Compound (SMILES): CC(C)N1CCC(NC(=O)c2c(F)c3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: KPIQURKZNMPNNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.03, ALogP 5.8, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(C)C)CC2)n(Cc2cc(-c3ccc(Cl)s3)on2)c2ccccc12
InChIKey: KZMKQWRSPBBHFH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: COCFMPNTSPMSOU-GGWOSOGESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against 3'processing of HIV-1 Integrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.49, ALogP 1.95, HBA 10, HBD 4, PSA 167.66, QED 0.42
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccc2F)n1
InChIKey: QLZYSIRCTUYJKI-HMMYKYKNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 389.46, ALogP 4.68, HBA 6, HBD 2, PSA 73.63, QED 0.62
Compound (SMILES): Cn1cnc(CCNc2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)c1
InChIKey: BUTPZNYSYBGWGX-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.46, ALogP 3.27, HBA 8, HBD 2, PSA 91.45, QED 0.66
Compound (SMILES): Cc1cccc2c(C#N)c(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: MCLVKEPZVPUETD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 522.07, ALogP 5.84, HBA 7, HBD 1, PSA 87.09, QED 0.34
Compound (SMILES): O=S(=O)(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)CS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: QPOZQHWLJMICOO-NBHCHVEOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 772.94, ALogP 9.43, HBA 8, HBD 0, PSA 105.2, QED 0.09
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(I)c(O)c(OC)c1
InChIKey: RNHOAYYJCKJGIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 126.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 419.3, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1I
InChIKey: HBQTUPXJZJJWHN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 3383 nM (pChEMBL 5.46999979019165)
Descriptors: MW 419.3, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NCCCN4CCN(C)CC4)c(-c4ccccc4)cc3cn2)CC1
InChIKey: FYWYYGLUFUROPO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.74, ALogP 3.4, HBA 8, HBD 2, PSA 62.8, QED 0.38
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(N2CCOCC2)n1
InChIKey: MQDNXAAZNIRIGO-FOWTUZBSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.41, ALogP 2.72, HBA 7, HBD 1, PSA 74.07, QED 0.84
Compound (SMILES): CCCN(CCCNc1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1)C(=O)CC
InChIKey: YTQNVRIRLLLMOT-LTGZKZEYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 422.56, ALogP 4.34, HBA 7, HBD 2, PSA 93.94, QED 0.46
Compound (SMILES): CCSCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: DVAIYDBZIQUZHO-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 309.44, ALogP 0.97, HBA 6, HBD 4, PSA 89.67, QED 0.65
Compound (SMILES): CC(=O)n1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: UFWFLXATWHFHKG-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.47, ALogP 3.78, HBA 4, HBD 1, PSA 68.33, QED 0.76
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)O
InChIKey: NKFHEJVNMNHHHG-GKCWTWCASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continuous assay 
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 749.86, ALogP 3.08, HBA 9, HBD 6, PSA 218.33, QED 0.2
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C(C)C)cn32)n(Cc2ccccc2)c1=O
InChIKey: ASWLMOCIKJHRAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human A1 receptors expressed in CHO cells; range is 424 to 498
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.44, ALogP 2.72, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CN(CCO)c1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: VDJWWYRYKMXMKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.4, ALogP 3.99, HBA 5, HBD 1, PSA 62.39, QED 0.59
Compound (SMILES): O=C(O)CNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: VXTCEUDVOCLEJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 345.36, ALogP 4.05, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): CN1CCCC1c1cc2ncccc2o1
InChIKey: BJFLPKJLIFUESE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 202.26, ALogP 2.59, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CN1CCCC1COc1cnccn1
InChIKey: BELUKKYRXNKAEK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 193.25, ALogP 0.95, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Cc1ccc(C)c(-c2ccc3c(c2)Cc2sc(N)nc2-3)c1.I
InChIKey: ZFMWMXCNYYVKDC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.41, ALogP 4.58, HBA 3, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1ccc(CCNc2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)cc1
InChIKey: GQFFXJQPXNHYKQ-HEHNFIMWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 401.5, ALogP 4.55, HBA 7, HBD 2, PSA 82.86, QED 0.59
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CN1CCCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: KQNOJHFPNBTRAQ-RGRVRPFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.51, ALogP 3.57, HBA 3, HBD 1, PSA 49.57, QED 0.79
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: KZMWAICISUWYLE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 507.64, ALogP 3.5, HBA 8, HBD 3, PSA 103.88, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: CINUYJKAROEXOH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.66, ALogP 4.16, HBA 5, HBD 1, PSA 99.92, QED 0.52
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: VNBCCYFAHNMDDY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.59, ALogP 4.83, HBA 4, HBD 1, PSA 65.78, QED 0.59
Compound (SMILES): CN(C)C1CNC(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)C1
InChIKey: COCQMKQAGWBUFU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 473.62, ALogP 4.92, HBA 5, HBD 2, PSA 74.57, QED 0.51
Compound (SMILES): OCCCNc1cncc(-c2ncnc(Nc3cccc(Cl)c3)n2)c1
InChIKey: BAVKUXQEIWBDJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin dependent kinase (CDK1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DEEQWPIMFASFIP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.57, ALogP 4.42, HBA 7, HBD 4, PSA 117.63, QED 0.34
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: DTWGYWUIWVOFBV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 601.75, ALogP 5.92, HBA 7, HBD 2, PSA 114.38, QED 0.26
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(OCC)cc3)c3nc(C)cc1c32
InChIKey: KJVXBTDUUYFNQT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.55, ALogP 4.68, HBA 6, HBD 0, PSA 52.29, QED 0.54
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(F)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: LYKKTUMLNOYVLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.44, ALogP 3.4, HBA 6, HBD 1, PSA 77.09, QED 0.48