lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1
InChIKey: IWAMSIQHBWBJRV-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.55, ALogP 3.94, HBA 6, HBD 2, PSA 83.81, QED 0.6
Compound (SMILES): Cc1c(-c2nnnn2C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: FRYOHWQUTFFDHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 518.25, ALogP 6.69, HBA 6, HBD 0, PSA 61.42, QED 0.3
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1
InChIKey: JNDAIWYJGFLAII-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.62, ALogP 4.41, HBA 6, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cc1cc(Oc2ccccc2Cl)c(CN(C)C)cn1
InChIKey: KRJLGYVCEZYCEV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 276.77, ALogP 3.9, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): Cc1c(-c2nnn(CC3CCCCC3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GEHVANYYUCDBDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.85, ALogP 7.04, HBA 6, HBD 0, PSA 61.42, QED 0.29
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1C(C)C
InChIKey: VOSGCNSEIZQWJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 270.38, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1cn2cc(C(=O)N3CCCC3)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1
InChIKey: NTXQAQPCBSFTCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.4, ALogP 4.3, HBA 3, HBD 0, PSA 37.61, QED 0.57
Compound (SMILES): Cc1cn2cc(C(=O)N3CCCC3)cc2c(C#Cc2ccccc2F)n1
InChIKey: NYGIDCPRCCBVFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.39, ALogP 3.42, HBA 3, HBD 0, PSA 37.61, QED 0.63
Compound (SMILES): Cc1cn2cc(C(=O)N3CCCC3)cc2c(C#Cc2cccc(F)c2)n1
InChIKey: YMGUHZGKJXJICQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.39, ALogP 3.42, HBA 3, HBD 0, PSA 37.61, QED 0.63
Compound (SMILES): CNC(=O)c1cc2c(C#Cc3ccsc3)nc(C)cn2c1
InChIKey: INUWCYRXEFNQIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.37, ALogP 2.46, HBA 4, HBD 1, PSA 46.4, QED 0.7
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: VFUHTVVDQYOCNI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 302.33, ALogP 4.03, HBA 4, HBD 0, PSA 66.89, QED 0.67
Compound (SMILES): Nc1nc(N)c(CCCC(c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(O)c2nc3ccccc3o2)c(=O)[nH]1
InChIKey: AEBOOIADEBQAJC-UEUGHCDMSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human glycinamide ribonucleotide transformylase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 578.58, ALogP 1.96, HBA 10, HBD 7, PSA 247.75, QED 0.12
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: SLILTOXKRCNPJC-XAVQHEPWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.51, ALogP 2.55, HBA 9, HBD 3, PSA 149.72, QED 0.43
Compound (SMILES): Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(CN)c21
InChIKey: YJLVMTVZVJSNHG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.76, ALogP 3.22, HBA 4, HBD 1, PSA 67.63, QED 0.79
Compound (SMILES): Cn1cnc2cc(C(N)=O)c(-c3ccccc3Cl)c(CN)c21
InChIKey: VDKSGGKROZFPCZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 314.78, ALogP 2.45, HBA 4, HBD 2, PSA 86.93, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)NCCCn1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: ILSNYWNLWWFOQK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 563.45, ALogP 5.37, HBA 5, HBD 3, PSA 105.22, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1cccnn1
InChIKey: REQRZXMTFPJHJQ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 344.54, ALogP 6.7, HBA 3, HBD 0, PSA 42.85, QED 0.19
Compound (SMILES): NCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: APYXQTXFRIDSGE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.44, ALogP 3.04, HBA 4, HBD 3, PSA 92.91, QED 0.46
Compound (SMILES): Cc1c(-c2nnn(C3CCCCC3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: TZQJBFDOEVIOKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.82, ALogP 6.97, HBA 6, HBD 0, PSA 61.42, QED 0.31
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1Cl
InChIKey: NVIWIEFWADBWQX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 262.74, ALogP 3.56, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CSc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: WFOBTVZPUZNUSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 288.42, ALogP 3.97, HBA 4, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): CNC(=O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)nc(C)cn2c1
InChIKey: DLDYPQGKBKYAMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.33, ALogP 3.42, HBA 3, HBD 1, PSA 46.4, QED 0.68
Compound (SMILES): Cc1cn2cc(C(N)=O)cc2c(C#Cc2ccsc2)n1
InChIKey: PXPTVWFVDWASDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 281.34, ALogP 2.2, HBA 4, HBD 1, PSA 60.39, QED 0.7
Compound (SMILES): CNC(=O)c1cc2c(C#Cc3ccccc3F)nc(C)cn2c1
InChIKey: QWZXDIZCVDEPIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.33, ALogP 2.54, HBA 3, HBD 1, PSA 46.4, QED 0.7
Compound (SMILES): CNC(=O)c1cc2c(C#Cc3cccc(F)c3)nc(C)cn2c1
InChIKey: HNUPRYGERDVHFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.33, ALogP 2.54, HBA 3, HBD 1, PSA 46.4, QED 0.7
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1nc(-c2ccccn2)co1
InChIKey: XNQWFXACFHOZAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 354.41, ALogP 5.22, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: UWXICFSKRNFDNN-FAGGFAFOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 563.73, ALogP 2.44, HBA 7, HBD 5, PSA 153.3, QED 0.1
Compound (SMILES): NCCCn1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: VZARMENICQXOFQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 463.34, ALogP 3.8, HBA 4, HBD 3, PSA 92.91, QED 0.39
Compound (SMILES): Cn1cnc2cc(Br)c(-c3ccccc3Cl)c(CN)c21
InChIKey: YGNUEAITIVOBRQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.65, ALogP 4.11, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ccccc23)C(=O)NC1=O
InChIKey: WFSPXCKELKWFBZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 498.58, ALogP 4.91, HBA 5, HBD 3, PSA 105.22, QED 0.26
Compound (SMILES): Cn1c(=O)[nH]c2ccc(-c3ccccc3Cl)c(CN)c21
InChIKey: GEVVWJJNGGEZOW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 287.75, ALogP 2.65, HBA 3, HBD 2, PSA 63.81, QED 0.76
Compound (SMILES): CC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)OC(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1
InChIKey: LXHNDYSVBOVADI-UGKGYDQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 543.6, ALogP 2.36, HBA 9, HBD 1, PSA 145.11, QED 0.38
Compound (SMILES): O=C(N[C@H](C(=O)c1nc2ccccc2o1)C1CC1)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: GFZWDNVNLZTLEQ-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 110.97, QED 0.57
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1SC
InChIKey: LZPBAUCREIASQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 274.39, ALogP 3.62, HBA 4, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): Cc1c(-c2nnn(C3CCCC3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZIZNSQZNQXDTMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 473.8, ALogP 6.58, HBA 6, HBD 0, PSA 61.42, QED 0.34
Compound (SMILES): Cc1cc(Oc2ccccc2C)c(CN(C)C)cn1
InChIKey: MQNROJMRVKETEZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.35, ALogP 3.55, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Cc1c(-c2nnn(Cc3ccccc3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CRNHVPYTWDKECW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 495.8, ALogP 6.51, HBA 6, HBD 0, PSA 61.42, QED 0.28
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cncnc2)cc1
InChIKey: AHBUGNNVLKBKII-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 453.57, ALogP 3.14, HBA 7, HBD 2, PSA 96.45, QED 0.59
Compound (SMILES): Cc1ccc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIKey: JHNXLHRDUXBCJW-UHFFFAOYSA-O
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Binding affinity to apo-transketolase
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.33, ALogP 1.45, HBA 7, HBD 4, PSA 156.08, QED 0.36
Compound (SMILES): Cc1cn2cc(C(N)=O)cc2c(C#Cc2ccccc2F)n1
InChIKey: XMBHTBQFNNIYCN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.3, ALogP 2.28, HBA 3, HBD 1, PSA 60.39, QED 0.7
Compound (SMILES): Cc1cn2cc(C(N)=O)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1
InChIKey: PPVMZXMESIJREX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.31, ALogP 3.16, HBA 3, HBD 1, PSA 60.39, QED 0.69
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3ccsc3)nc(C)cn2c1
InChIKey: FEMLPSXXWBIURG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.38, ALogP 3.28, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3cccnc3)nc(C)cn2c1
InChIKey: HLOKGEMVMUYGLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.34, ALogP 2.61, HBA 5, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3ccccc3F)nc(C)cn2c1
InChIKey: NTAGMISBMIEUNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.34, ALogP 3.36, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: OIFWQOKDSPDILA-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to ternary complex of HIV1 reverse transcriptase with primer/template in presence of dCTP substrate
Measurement: Kd = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.22, ALogP -0.08, HBA 7, HBD 3, PSA 179.61, QED 0.29
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)c2nc3ccccc3o2)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: QOAXBOFTGASPCK-CVMIBEPCSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human glycinamide ribonucleotide transformylase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 576.57, ALogP 2.11, HBA 10, HBD 6, PSA 244.59, QED 0.13
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2o1.O=C(O)C(F)(F)F
InChIKey: QTDLBZHQZGPXIS-XFDHIDHYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 617.75, ALogP 2.91, HBA 7, HBD 5, PSA 183.51, QED 0.08
Compound (SMILES): O=C(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: IZAPYUZPSRORRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.96, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=C(c2cn(CCCN)c3ccccc23)C(=O)NC1=O
InChIKey: GXVCWOGISVFNLY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 398.47, ALogP 3.35, HBA 4, HBD 3, PSA 92.91, QED 0.45
Compound (SMILES): Cn1nnc2ccc(-c3ccccc3Cl)c(CN)c21
InChIKey: QGOVQXSWCMDZOW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 272.74, ALogP 2.75, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2s1
InChIKey: NFGFRKUBOHJQQY-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.64, ALogP 8.52, HBA 3, HBD 0, PSA 29.96, QED 0.16
Compound (SMILES): CCCC(F)(F)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CC)C(=O)c1nc(C2CC2)no1
InChIKey: QLVBPRWPCQPDFJ-GJZGRUSLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 471.51, ALogP 2.26, HBA 7, HBD 2, PSA 126.66, QED 0.47
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1C
InChIKey: JPMSOQZFFUMLIX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 242.32, ALogP 3.21, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CCCCCCCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIKey: FNLDKDKBFWCHLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.89, ALogP 7.82, HBA 6, HBD 0, PSA 61.42, QED 0.2
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccncc2)cc1
InChIKey: DBKAVFYKCMKQSB-HDICACEKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 452.58, ALogP 3.74, HBA 6, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): O=C(C1=NOC(COCc2ccccc2)C1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: GSQQFXSZHLEAOE-HUASTKEASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human prolyl endopeptidase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 519.6, ALogP 3.71, HBA 7, HBD 0, PSA 97.74, QED 0.5
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1C(=O)/N=c1\cc(C(C)(C)C)n(C)n1CC1CC1
InChIKey: KVTPWKBSCZXLJZ-XIEYBQDHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 393.45, ALogP 4.6, HBA 3, HBD 0, PSA 39.29, QED 0.75
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CC1
InChIKey: CPTNZMBKHWJIBD-KOEQRZSOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.42, ALogP 4.43, HBA 3, HBD 0, PSA 39.29, QED 0.71
Compound (SMILES): CCc1cc2c(ccc3c(OC)nn(C[C@H](C)N)c32)o1
InChIKey: JWIYKFPMGLQWIQ-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 273.34, ALogP 2.7, HBA 5, HBD 1, PSA 66.21, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)O
InChIKey: WNTGYJSOUMFZEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human cloned 5HT2C receptor expressed in CHO cells assessed as myo-[3H]inositol hydrolysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 214.65, ALogP 2.5, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCN(CC)c1nc2c(c(-c3ccc(C)cc3)n1)CNCC2
InChIKey: XMULHPMZBLKZQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 296.42, ALogP 2.94, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): Nc1nc(N)c(CCCCCC(=O)c2nc3ccccc3o2)c(=O)[nH]1
InChIKey: YYLKGGYSOHJCPK-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human glycinamide ribonucleotide transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 341.37, ALogP 2.06, HBA 7, HBD 3, PSA 140.89, QED 0.44
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: SQCVGRNLGRNZIZ-LSWBWSHNSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.45, ALogP 1.77, HBA 9, HBD 3, PSA 149.72, QED 0.49
Compound (SMILES): NCCCn1cc(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc21
InChIKey: FOMJRIDWVMPYTN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 384.44, ALogP 2.97, HBA 5, HBD 2, PSA 82.05, QED 0.52
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)c2ccco2)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: SCVSJHQZYCMYJV-PHMFFSRISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 545.56, ALogP 2.71, HBA 10, HBD 3, PSA 154.66, QED 0.3
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)c2cccs2)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: PEYNWHFYAKEJEI-BVSXUCPYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 561.62, ALogP 3.18, HBA 10, HBD 3, PSA 141.52, QED 0.3
Compound (SMILES): NCCCn1cc(C2=C(c3cccc(Oc4ccccc4)c3)C(=O)NC2=O)c2ccccc21
InChIKey: YDPRFXQESMXQPF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 437.5, ALogP 4.35, HBA 5, HBD 2, PSA 86.35, QED 0.42
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nccs1
InChIKey: KQKIOOAFFIIBMD-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.58, ALogP 7.36, HBA 3, HBD 0, PSA 29.96, QED 0.18
Compound (SMILES): CCOc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: HGZVDXQCKWQIFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 286.38, ALogP 3.64, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: PTWWETUOTKEJSZ-ZEQRLZLVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 597.69, ALogP 2.62, HBA 9, HBD 2, PSA 160.8, QED 0.28
Compound (SMILES): CCCCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIKey: DTNGNVXRSXPUGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 475.81, ALogP 6.65, HBA 6, HBD 0, PSA 61.42, QED 0.28
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cnco2)s1
InChIKey: ZDOJWYRRNNEKDS-OKILXGFUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 448.57, ALogP 3.4, HBA 8, HBD 2, PSA 96.7, QED 0.6
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(Cl)ccc2F)cc1
InChIKey: TUOZPETXJLHSTG-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.03, ALogP 5.14, HBA 5, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1c(C(=O)/N=c2\cc(C(C)(C)C)n(C)n2CC2CC2)cccc1C(F)(F)F
InChIKey: WMQVQLOKVOAXEW-XIEYBQDHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.45, ALogP 4.6, HBA 3, HBD 0, PSA 39.29, QED 0.75
Compound (SMILES): CC(C)c1cc2c(ccc3cnn(C[C@H](C)N)c32)o1
InChIKey: KIVWHKUBYDOPIS-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.34, ALogP 3.25, HBA 4, HBD 1, PSA 56.98, QED 0.78
Compound (SMILES): CCc1cc2c(ccc3c(C)nn(C[C@H](C)N)c32)o1
InChIKey: FGCNHKJSCKKGSX-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 257.34, ALogP 3, HBA 4, HBD 1, PSA 56.98, QED 0.78
Compound (SMILES): CCc1cc2c(ccc3c(CC)nn(C[C@H](C)N)c32)o1
InChIKey: DYDWRYJEXGVLEJ-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 271.36, ALogP 3.25, HBA 4, HBD 1, PSA 56.98, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)CO)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: BWAIVKRURHHPPT-BFCYAOISSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 509.52, ALogP 0.8, HBA 10, HBD 4, PSA 161.75, QED 0.34
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: XWJWZXZRHYTJRN-BFCYAOISSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 509.52, ALogP 1.36, HBA 10, HBD 4, PSA 161.75, QED 0.33
Compound (SMILES): COc1ccc(NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
InChIKey: ZGNVPPYWGYCSAK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.55, ALogP 4.51, HBA 5, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
InChIKey: NGUIRKKSBRTROM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 496.56, ALogP 3.83, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): Nc1cccc(C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2)c1
InChIKey: OUHOTFRVZFOLFG-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 2.04, HBA 4, HBD 3, PSA 87.46, QED 0.66
Compound (SMILES): NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C[C@H]4COC(=O)N4)cc3)ncc2c1=O
InChIKey: BEDUDWXZVLGZTN-IBGZPJMESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.53, ALogP 2.76, HBA 8, HBD 3, PSA 141.23, QED 0.37
Compound (SMILES): CCOC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: XCJIUNJTUIGAPW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 524.63, ALogP 3.94, HBA 9, HBD 1, PSA 92.59, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1cccc(OC(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: ABSDATGZYRKKAQ-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 455.86, ALogP 3.36, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN[C@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: AWIQGIMATAEJMQ-QWHCGFSZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.6, ALogP -1.86, HBA 8, HBD 8, PSA 215.2, QED 0.07
Compound (SMILES): COc1cc2c(cc1OCCCN)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: ROKNHZABKLUPNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 464.48, ALogP 4.32, HBA 8, HBD 3, PSA 137.98, QED 0.25
Compound (SMILES): COCCOCCOc1cc2c(cc1OC)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIKey: NEBGXTLUPGUEBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 509.52, ALogP 4.63, HBA 9, HBD 2, PSA 130.42, QED 0.22
Compound (SMILES): COc1cc2c(cc1OCCCCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: HMVUIVBJUIHLPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.49, ALogP 4.74, HBA 8, HBD 3, PSA 132.19, QED 0.23
Compound (SMILES): NC[C@@H]1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1
InChIKey: MMWVUKRVNHSCOU-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 335.37, ALogP 1.36, HBA 5, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): NC[C@H]1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1
InChIKey: MMWVUKRVNHSCOU-AWEZNQCLSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.37, ALogP 1.36, HBA 5, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): CCOc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OCC)c4cccnc4c3OCC)C2=O)c(C)c1
InChIKey: UOWXHKLPYRMISK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 617.72, ALogP 5.09, HBA 8, HBD 1, PSA 124.13, QED 0.23
Compound (SMILES): O=C(C1CNCCO1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: VFHXHWPVNXOJOY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 434.52, ALogP 3.58, HBA 4, HBD 2, PSA 70.25, QED 0.66
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCNC3=O
InChIKey: YMFJIJWPXNXALF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 306.32, ALogP 2.03, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): NCCC(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: GGVSUJZXQKWIMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by whole blood assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 530.84, ALogP 5.46, HBA 5, HBD 2, PSA 86.35, QED 0.3
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3cccc(Cl)c3)nc(C)cn2c1
InChIKey: XEWFYEJVRWMXHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.79, ALogP 3.87, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): C[C@@H](N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: ASQPNMCVHWLECS-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by whole blood assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 530.84, ALogP 5.46, HBA 5, HBD 2, PSA 86.35, QED 0.31
Compound (SMILES): Cc1cn2cc(C#N)cc2c(C#Cc2ccsc2)n1
InChIKey: PZGMIJRCARRJQU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 263.32, ALogP 2.98, HBA 4, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(C(=O)OC(C)(C)C)c2)n1
InChIKey: RBKUXWNUYGJMQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.4, ALogP 5.02, HBA 4, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccccc2F)n1
InChIKey: DORVVOYVWWWLAW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 318.27, ALogP 4.2, HBA 2, HBD 0, PSA 17.3, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(C#Cc2nc(C)cn3cc(C(F)(F)F)cc23)c1
InChIKey: UXTSHAUWARJBFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.34, ALogP 4.02, HBA 3, HBD 1, PSA 46.4, QED 0.67
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(C(=O)O)c2)n1
InChIKey: NXVDYKREFBFBOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.29, ALogP 3.76, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): CC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: FMIWNLDVSLITSM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 412.49, ALogP 4.32, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): CC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: RWJUGKSKYOKGCS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.52, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCCn1c2ccc(C(C)=O)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: KDPBUHMOJNVHAG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.49, ALogP 4.15, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): CCCCn1c2ccc(C(C)=O)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: PLMNGVCUUJEGFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.52, ALogP 4.54, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(N)nc1
InChIKey: CGNJGZNRJWCBRZ-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N(C)C1=O
InChIKey: KHJXRHZIOOPXNY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.25, ALogP 1.03, HBA 5, HBD 0, PSA 100.83, QED 0.35
Compound (SMILES): O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1OCc1ccccc1
InChIKey: IEFCSZPLNJCYQA-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 435.55, ALogP 4.07, HBA 6, HBD 0, PSA 62.74, QED 0.55
Compound (SMILES): Cc1cncc(C[n+]2csc(CCO)c2C)c1
InChIKey: CAEQKTZKEZIVFK-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 249.36, ALogP 1.63, HBA 3, HBD 1, PSA 37, QED 0.84
Compound (SMILES): O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1
InChIKey: YXDYKNZTHFDTQX-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.6, ALogP 4.57, HBA 5, HBD 0, PSA 53.51, QED 0.5
Compound (SMILES): CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O
InChIKey: GOLASROORCXIBD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.25, ALogP 1.03, HBA 5, HBD 0, PSA 100.83, QED 0.35
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N1CCC[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: GRVBENWAFTWPOR-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 483.46, ALogP 4.44, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: YGRSMPVCBHOYMS-QHCPKHFHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccccc4)ncc(N)c3=O)nc2c1
InChIKey: ZEYKCKHIIXIHTH-QHCPKHFHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 551.56, ALogP 3.03, HBA 10, HBD 2, PSA 159.41, QED 0.21
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1
InChIKey: JBVRJKUPBUZDDJ-DEOSSOPVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 581.59, ALogP 3.04, HBA 11, HBD 2, PSA 168.64, QED 0.18
Compound (SMILES): CC1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl
InChIKey: MMWTVPRHOYOBHN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 483.46, ALogP 4.52, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): CC1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Br
InChIKey: LDNKOUXESVTRDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 527.91, ALogP 4.63, HBA 4, HBD 1, PSA 60.85, QED 0.63
Compound (SMILES): CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: UWJUTWPLYJXYLV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.05, ALogP 3.93, HBA 5, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1OC(F)(F)F
InChIKey: QCOHFDCKNXXYHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.95, ALogP 3.89, HBA 5, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: YKCNWJADCVOOPO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.95, ALogP 3.89, HBA 5, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: UGTBAOPRNYHBSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 476.95, ALogP 4.01, HBA 4, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccc2ccccc2c1
InChIKey: JHKADHPONGIEOY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 545.47, ALogP 6.43, HBA 5, HBD 1, PSA 71.09, QED 0.23
Compound (SMILES): COc1ccc(OC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
InChIKey: OMCCPURCGAUBPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.53, ALogP 4.48, HBA 5, HBD 0, PSA 72.91, QED 0.53
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc3c(=O)c(C(N)=O)cn(-c4ccc5c(c4)CCC5)c3n2)cc1
InChIKey: GKUCGQORCFZCKA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.56, ALogP 3.22, HBA 7, HBD 2, PSA 106.14, QED 0.43