lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)NC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: NOWXXQTVHCHWDC-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.66, ALogP 3.1, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CCCC(Oc1cc(C)ccc1Cl)C(O)CN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: AZPDSENEWXRPQS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458, ALogP 4.95, HBA 6, HBD 2, PSA 70.75, QED 0.5
Compound (SMILES): Cc1ccc(F)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: IBLNFIMYVGZAFY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: VPYPVLWMLAPYOC-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.03, ALogP 3.06, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(Cl)c(OC2(C(CN3CCC(n4c(O)nc5ccccc54)CC3)N(C)C)CCCCC2)c1
InChIKey: LQXZWLDWDGUVKO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 511.11, ALogP 6.05, HBA 6, HBD 1, PSA 53.76, QED 0.42
Compound (SMILES): CC(C)C(CCN1CCC(n2c(O)nc3ccccc32)CC1)Oc1cc(F)ccc1Cl
InChIKey: IBFJWHIXOKNTCN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.97, ALogP 5.67, HBA 5, HBD 1, PSA 50.52, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: KCHDLEICCBEDMW-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 521.58, ALogP 3.43, HBA 5, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: NOWXXQTVHCHWDC-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.66, ALogP 3.1, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2nsnc2Cl)CCN1c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: SYVWHVIFQNSLMI-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 390.94, ALogP 4.08, HBA 6, HBD 1, PSA 60.94, QED 0.71
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: VPYPVLWMLAPYOC-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 488.03, ALogP 3.06, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)c2ccccc2)c1
InChIKey: KIMJEJSRLGDDLS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 476.02, ALogP 6.55, HBA 5, HBD 1, PSA 50.52, QED 0.33
Compound (SMILES): Cc1ccc(Cl)c(OC(C(C)C)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: BOWNRQWYUOTCCD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 458, ALogP 4.81, HBA 6, HBD 2, PSA 70.75, QED 0.53
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: ZUZLFJYQRAAUJT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.56, ALogP 5.09, HBA 7, HBD 1, PSA 93.66, QED 0.38
Compound (SMILES): CC(C)(C)c1csc2nc3n(c(=N)c12)CC/C3=C\c1ccccc1Br
InChIKey: AUHVLVLVAOKAMR-GOPRIXMCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.37, ALogP 5.58, HBA 4, HBD 1, PSA 41.67, QED 0.55
Compound (SMILES): CCCCOCCCNc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: NFKRZHSFBUIZGI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 449.51, ALogP 5.65, HBA 6, HBD 1, PSA 72.82, QED 0.32
Compound (SMILES): Nc1nc(C#CC(O)C2(O)CCC2)cn2nc(-c3ccco3)nc12
InChIKey: PLQJXYXBJJQGNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.33, ALogP 0.59, HBA 8, HBD 3, PSA 122.7, QED 0.59
Compound (SMILES): Nc1nc(C#CCOc2ccccc2)cn2nc(-c3ccco3)nc12
InChIKey: BDSUXOVMTRRHAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.34, ALogP 2.4, HBA 7, HBD 1, PSA 91.47, QED 0.58
Compound (SMILES): Cc1cc2nc(N3CCN(c4ncccc4Cl)C[C@H]3C)n(C)c2cc1C
InChIKey: YDUIFVONCBKSRK-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 3128 nM (pChEMBL 5.5)
Descriptors: MW 369.9, ALogP 3.95, HBA 5, HBD 0, PSA 37.19, QED 0.68
Compound (SMILES): N=c1c2ccccc2nc2n1CC/C2=C\c1ccccc1Br
InChIKey: OESFMASRZIGVME-NOYHUVOJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 352.24, ALogP 4.22, HBA 3, HBD 1, PSA 41.67, QED 0.7
Compound (SMILES): N=c1c2ccccc2nc2n1CC/C2=C\c1ccccc1I
InChIKey: RFLSPNMEACALKF-NOYHUVOJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.24, ALogP 4.06, HBA 3, HBD 1, PSA 41.67, QED 0.62
Compound (SMILES): Oc1ncnc2nc(-c3ccccn3)c(-c3ccccn3)nc12
InChIKey: YGQMARMGDPAJIF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.3, ALogP 2.25, HBA 7, HBD 1, PSA 97.57, QED 0.61
Compound (SMILES): Clc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12
InChIKey: WWRCUWKJSTWNFG-SDNWHVSQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 294.79, ALogP 4.67, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(N3CCN(c4ncccc4Cl)CC3)nc2c1
InChIKey: HLFPSEKSWJSPOD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 369.9, ALogP 4.24, HBA 4, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): Oc1ncnc2nc(-c3ccco3)c(-c3ccoc3)nc12
InChIKey: HCOLPLVSDOYOCN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 280.24, ALogP 2.65, HBA 7, HBD 1, PSA 98.07, QED 0.6
Compound (SMILES): COc1ccccc1CCNc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: WSMPIUFDKATHJV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 469.5, ALogP 5.7, HBA 6, HBD 1, PSA 72.82, QED 0.33
Compound (SMILES): Cc1sc2nc3n(c(=N)c2c1C)CC/C3=C\c1ccccc1Br
InChIKey: GGFXEIVWIMGGBS-ILUQACKLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.32, ALogP 4.9, HBA 4, HBD 1, PSA 41.67, QED 0.64
Compound (SMILES): N=c1c2c3c(sc2nc2n1CC/C2=C\c1ccccc1Br)CCCC3
InChIKey: JIUPEJGHQOHWJG-CAYKNLLPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.36, ALogP 5.16, HBA 4, HBD 1, PSA 41.67, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc2oc(N3CCN(c4ncccc4Cl)CC3)nc2c1
InChIKey: QJIIZBBJVNIJTP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 370.88, ALogP 4.5, HBA 5, HBD 0, PSA 45.4, QED 0.66
Compound (SMILES): Nc1nc(C#CCOc2cccnc2)cn2nc(-c3ccco3)nc12
InChIKey: BNOICFNZOZUVII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 332.32, ALogP 1.79, HBA 8, HBD 1, PSA 104.36, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc3ncnc(N4CCCCC4)c3nc2-c2ccc(F)cc2)cc1
InChIKey: IUFRJHUKPKJVQF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 403.44, ALogP 5.02, HBA 5, HBD 0, PSA 54.8, QED 0.48
Compound (SMILES): CC(C)CCC(C)(O)C#Cc1cn2nc(-c3ccco3)nc2c(N)n1
InChIKey: SFXTYRQQTWSQQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 339.4, ALogP 2.51, HBA 7, HBD 2, PSA 102.47, QED 0.71
Compound (SMILES): Cc1cc2nc(N3CCN(c4ncccc4Cl)CC3)[nH]c2cc1C
InChIKey: WFLDAKPAQAXJKJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 341.85, ALogP 3.55, HBA 4, HBD 1, PSA 48.05, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2cc(C(C)(C)C)ccc2o1
InChIKey: JTGCLICKOFIMIH-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.91, ALogP 4.89, HBA 5, HBD 0, PSA 45.4, QED 0.63
Compound (SMILES): CCc1ccccc1/C=C1\CCn2c1nc1ccccc1c2=N
InChIKey: WQRRZRHFOZGARK-AYSAZBKXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 301.39, ALogP 4.02, HBA 3, HBD 1, PSA 41.67, QED 0.76
Compound (SMILES): Oc1ncnc2nc3c(nc12)C1CCCCC31
InChIKey: NYMVCYHLNSJSBM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.25, ALogP 1.88, HBA 5, HBD 1, PSA 71.79, QED 0.74
Compound (SMILES): Oc1ccc2c(c1)CO[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: DTGDVCGLMWPOPE-KAYWLYCHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 415.53, ALogP 5.27, HBA 4, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): Cc1cccc(-c2ccc(-c3ccc4c(c3)c(C)c(CC(C)(C)C(=O)O)n4Cc3ccc(Cl)cc3)cc2F)c1
InChIKey: FDDGUAXURKWLNT-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): C[C@H]1CN(c2ncccc2Cl)CCN1c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: ABWOTHSYSVRTCD-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.93, ALogP 4.62, HBA 4, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): CC(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)OC(C)(C)C
InChIKey: PIEILBGQUBBMFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.37, ALogP 2.52, HBA 7, HBD 1, PSA 91.47, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\CCn3c2nc2ccccc2c3=N)cc1
InChIKey: PZDOLKPETURVGH-BRXGSZSSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 303.37, ALogP 3.47, HBA 4, HBD 1, PSA 50.9, QED 0.79
Compound (SMILES): C/N=c1/c2ccccc2nc2n1CC/C2=C\c1ccccc1Br
InChIKey: YTMALFIGGAIEON-CQQATIJTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.26, ALogP 4.27, HBA 3, HBD 0, PSA 30.18, QED 0.63
Compound (SMILES): Cc1cc2nc(N3CCN(c4ncccc4Cl)C[C@H]3C)[nH]c2cc1C
InChIKey: RYPYYHQRNAEOIS-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.87, ALogP 3.94, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): Oc1ncnc2nc3c4ccccc4c4ccccc4c3nc12
InChIKey: OFMRBACNFSNKCU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.31, ALogP 3.59, HBA 5, HBD 1, PSA 71.79, QED 0.35
Compound (SMILES): CCNc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: QMRYABJCLZAXIS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.37, ALogP 4.46, HBA 5, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): Oc1ccc2c(c1)CS[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: KNKMMFVVMHOSMW-KAYWLYCHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.6, ALogP 5.99, HBA 4, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(CC)nc2n1CCN2c1ccc(C(C)C)cc1Br
InChIKey: AHFGQJRGKXTSDO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 473.46, ALogP 5.75, HBA 4, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): Oc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: ANUYUHYVAXDKID-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.3, ALogP 3.74, HBA 5, HBD 1, PSA 71.79, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3c(O)ncnc3nc2-c2ccccc2)cc1
InChIKey: WPECUOIFXFNIMR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 345.32, ALogP 3.37, HBA 7, HBD 1, PSA 114.93, QED 0.45
Compound (SMILES): Nc1nc(C#CC2(N)CCCCC2)cn2nc(-c3ccco3)nc12
InChIKey: IJNKMZAOCAUMML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 322.37, ALogP 1.98, HBA 7, HBD 2, PSA 108.26, QED 0.66
Compound (SMILES): Nc1nc(C#Cc2ccc(F)cc2F)cn2nc(-c3ccco3)nc12
InChIKey: LEHOEWDFKQRFPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.29, ALogP 2.64, HBA 6, HBD 1, PSA 82.24, QED 0.54
Compound (SMILES): Cc1cc2nc(N3CCN(c4ncccc4Cl)C[C@@H]3C)[nH]c2cc1C
InChIKey: RYPYYHQRNAEOIS-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 5773 nM (pChEMBL 5.239999771118164)
Descriptors: MW 355.87, ALogP 3.94, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2cc(Cl)ccc2[nH]1
InChIKey: KLTZKVLSOVMIBP-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 362.26, ALogP 3.98, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): Fc1ccc(-c2nc3ncnc(NCc4ccco4)c3nc2-c2ccc(F)cc2)cc1
InChIKey: HILLOTJZWBMZDX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.4, ALogP 5.24, HBA 6, HBD 1, PSA 76.73, QED 0.42
Compound (SMILES): Nc1nc(C#CC(O)C2(O)CCCCC2)cn2nc(-c3ccco3)nc12
InChIKey: HWTLBQFTHWHFDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 353.38, ALogP 1.37, HBA 8, HBD 3, PSA 122.7, QED 0.59
Compound (SMILES): N#C/N=c1/c2ccccc2nc2n1CC/C2=C\c1ccccc1Br
InChIKey: RRAIFXCPCLLRNH-ZDFGYQKHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.25, ALogP 4.12, HBA 4, HBD 0, PSA 53.97, QED 0.6
Compound (SMILES): N=c1c2ccsc2nc2n1CC/C2=C\c1ccccc1Br
InChIKey: FANFUDBBDAWKMK-LHWQALLBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.26, ALogP 4.28, HBA 4, HBD 1, PSA 41.67, QED 0.69
Compound (SMILES): Fc1ccc(C2C/C(=C\c3ccccc3Br)C3=Nc4ccccc4CN32)cc1
InChIKey: FCXBFXNYODDCAZ-CPNJWEJPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.32, ALogP 6.66, HBA 2, HBD 0, PSA 15.6, QED 0.44
Compound (SMILES): CCCC(C)Nc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: XBWNAUFEINAEIY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.45, ALogP 5.63, HBA 5, HBD 1, PSA 63.59, QED 0.45
Compound (SMILES): CCCCCCNc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: QMKDTJUCLXEAKM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 6.02, HBA 5, HBD 1, PSA 63.59, QED 0.35
Compound (SMILES): N=c1c2ccccc2nc2n1CC/C2=C\c1ccccc1Cl
InChIKey: ATYIDQJDFITBDK-NOYHUVOJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 307.78, ALogP 4.11, HBA 3, HBD 1, PSA 41.67, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ncnc(O)c3nc2-c2ccccc2)cc1
InChIKey: QZJYUTFVRPGNOD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.32, ALogP 3.37, HBA 7, HBD 1, PSA 114.93, QED 0.45
Compound (SMILES): Nc1nc(C#CCC2CCCCC2)cn2nc(-c3ccco3)nc12
InChIKey: BNOJPYWGZKJFRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.38, ALogP 3.29, HBA 6, HBD 1, PSA 82.24, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(N3CCN(c4ncccc4Cl)C[C@H]3C)nc2c1
InChIKey: QMCSRFHZOUUSFJ-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 357.85, ALogP 3.34, HBA 5, HBD 1, PSA 57.28, QED 0.78
Compound (SMILES): Cc1cc2nc(N3CCN(c4ncccc4Cl)CC3)n(C)c2cc1C
InChIKey: ILYNBGMJYLBCDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 5447 nM (pChEMBL 5.260000228881836)
Descriptors: MW 355.87, ALogP 3.57, HBA 5, HBD 0, PSA 37.19, QED 0.7
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)nc12
InChIKey: WAEBYXJVNNZMOX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.21, ALogP 4.77, HBA 5, HBD 1, PSA 71.79, QED 0.55
Compound (SMILES): Fc1ccc(-c2nc3ncnc(NCCc4ccccc4)c3nc2-c2ccc(F)cc2)cc1
InChIKey: KGZKAXQHINXCIW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 439.47, ALogP 5.69, HBA 5, HBD 1, PSA 63.59, QED 0.37
Compound (SMILES): N=c1c2c(C3CC3)csc2nc2n1CC/C2=C\c1ccccc1Br
InChIKey: IGINSIZRBDPENW-CHLNCNNDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.33, ALogP 5.16, HBA 4, HBD 1, PSA 41.67, QED 0.64
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): Clc1cccc(Cl)c1/C=C1\CCN2Cc3ccccc3N=C12
InChIKey: VYXFRELMSOBDRS-ZRDIBKRKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 329.23, ALogP 5.33, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): CCCCCCNc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: BTWUXWMRUFAOFV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.5, ALogP 5.75, HBA 5, HBD 1, PSA 63.59, QED 0.39
Compound (SMILES): Oc1ncnc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc12
InChIKey: FGSXIQMKIQSKBM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.11, ALogP 4.98, HBA 5, HBD 1, PSA 71.79, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3ncnc(O)c3nc2-c2ccc(OC)cc2)cc1
InChIKey: NSQGTLODHVXTEG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 3.48, HBA 7, HBD 1, PSA 90.25, QED 0.6
Compound (SMILES): C[C@@H](O)CCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: ULRIEZQFFAOBAD-LLVKDONJSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.31, ALogP 4, HBA 7, HBD 3, PSA 96.09, QED 0.49
Compound (SMILES): CC(=O)O[C@H](C)CCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: DTVTYYCEPYWSHN-GFCCVEGCSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.34, ALogP 4.57, HBA 8, HBD 2, PSA 102.16, QED 0.36
Compound (SMILES): CCCCOCCCNc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: IWEWJNBLXUGEPO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 413.53, ALogP 5.37, HBA 6, HBD 1, PSA 72.82, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JSSBJZNAQLSMID-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as stimulation of cAMP production
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 642.27, ALogP 4.82, HBA 6, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): CC(C)COCCCNCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: ADQZMJSQUNIDBR-KKLWWLSJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 646.28, ALogP 4.58, HBA 6, HBD 3, PSA 85.94, QED 0.22
Compound (SMILES): O=C1COc2ccc(CC3CCN(CCOc4cccc5ncccc45)CC3)cc2N1
InChIKey: JESLIPCZKNHJMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 417.51, ALogP 3.9, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CCc1cc(Nc2nc(O)c3c(ncn3CCCCO)n2)ccc1C
InChIKey: JLNYHGUBXGXXTJ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.42, ALogP 2.92, HBA 7, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)Cc1ccncc1
InChIKey: IRZFDSHKKISFHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 360.38, ALogP 1.71, HBA 8, HBD 2, PSA 115.36, QED 0.53
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4cccc5ccccc45)CC3)cc2N1
InChIKey: HCAWSBHLTGNXKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 418.49, ALogP 4.09, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): Fc1ccc(/C=C2\CCN3Cc4ccccc4N=C23)c(Cl)c1
InChIKey: PZHNHGUXGNDVHI-UKTHLTGXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 312.77, ALogP 4.81, HBA 2, HBD 0, PSA 15.6, QED 0.74
Compound (SMILES): c1ccc(-c2nc3ncnc(N4CCCCC4)c3nc2-c2ccccc2)cc1
InChIKey: OMTWOEWJJPKNHT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.46, ALogP 4.74, HBA 5, HBD 0, PSA 54.8, QED 0.52
Compound (SMILES): CCOC(=O)CCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: RADAFPBWNKQHEY-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.29, ALogP 3.79, HBA 8, HBD 2, PSA 102.16, QED 0.53
Compound (SMILES): O=C1COc2ccc(OCCNCCCOc3cccc4[nH]ccc34)cc2N1
InChIKey: YORRFXCSZXGULE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.43, ALogP 2.94, HBA 5, HBD 3, PSA 84.61, QED 0.5
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCN2CCOCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: ODAKPPVGOUGIPS-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 645.25, ALogP 2.85, HBA 7, HBD 3, PSA 89.18, QED 0.28
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCCN2CCCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: MZCCZKSFTNLRGT-LQFQNGICSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 671.33, ALogP 4.79, HBA 6, HBD 3, PSA 79.95, QED 0.24
Compound (SMILES): CC(C)C(=O)OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: OTPAIJFBKDHHDU-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.37, ALogP 4.82, HBA 8, HBD 2, PSA 102.16, QED 0.33
Compound (SMILES): c1ccc(-c2nc3ncnc(NC4CCCCCC4)c3nc2-c2ccccc2)cc1
InChIKey: YADRIMOXAMDFQM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 395.51, ALogP 5.89, HBA 5, HBD 1, PSA 63.59, QED 0.44
Compound (SMILES): CCCCC(CC)CNc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: QHYGMKOVGQKLPW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.53, ALogP 6.66, HBA 5, HBD 1, PSA 63.59, QED 0.31
Compound (SMILES): OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: ACKDITWJZRHUBF-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 396.28, ALogP 3.61, HBA 7, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): Brc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12
InChIKey: MXJSPQACYMEMAT-SDNWHVSQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.24, ALogP 4.78, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): Fc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12
InChIKey: FRYBRTQQJWCFLX-SDNWHVSQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.33, ALogP 4.16, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): Cc1oc2nc3n(c(=N)c2c1C)CC/C3=C\c1ccccc1Br
InChIKey: CWBKUDPULVEBPI-ILUQACKLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.25, ALogP 4.43, HBA 4, HBD 1, PSA 54.81, QED 0.69
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccncc1
InChIKey: GRVOEPUJKPFUKG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 346.35, ALogP 1.62, HBA 8, HBD 2, PSA 115.36, QED 0.53
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc([N+]2=CC=NC2)cc1
InChIKey: CZFAQFWFGNBLAW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.43, ALogP 1.98, HBA 8, HBD 2, PSA 117.84, QED 0.39
Compound (SMILES): N=c1c2cccnc2nc2n1CC/C2=C\c1ccccc1Br
InChIKey: PCONRXCNJWHBRJ-CUGSQWQISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 353.22, ALogP 3.62, HBA 4, HBD 1, PSA 54.56, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc3ncnc(NC4CCCCCC4)c3nc2-c2ccc(F)cc2)cc1
InChIKey: CVWRSOSLDGBTDM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 431.49, ALogP 6.17, HBA 5, HBD 1, PSA 63.59, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccc4c(c3)c(C)c(CC(C)(C)C(=O)O)n4Cc3ccc(Cl)cc3)cc2F)cc1
InChIKey: MJAMHKNGPMBSFJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): Cc1ccc(CNc2ncnc3nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1
InChIKey: NMGWNMSJBMHWAH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.49, ALogP 5.67, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4cccc5ncccc45)CC3)cc2N1
InChIKey: JRTSFKNQYRTZER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 419.48, ALogP 3.49, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCCn2ccnc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: GWZCEQCLTPHCDE-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 640.23, ALogP 3.81, HBA 7, HBD 3, PSA 94.53, QED 0.2
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCCN2CCCC2=O)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: SPYZGNUOHONYKK-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 657.26, ALogP 3.53, HBA 6, HBD 3, PSA 97.02, QED 0.26
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNc2ccncc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: UJMYWFUCFYSTOT-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 609.17, ALogP 4.44, HBA 6, HBD 3, PSA 89.6, QED 0.26
Compound (SMILES): CCOC(=O)C1CCN(CNCc2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)CC1
InChIKey: OCKVTMMQTCZNJI-VSJLXWSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 701.31, ALogP 3.75, HBA 8, HBD 3, PSA 106.25, QED 0.25
Compound (SMILES): CC(C)C(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)C(C)C
InChIKey: ZEJVIIQJNKJHOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.4, ALogP 2.36, HBA 7, HBD 2, PSA 102.47, QED 0.71
Compound (SMILES): CCC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)CC
InChIKey: GPMDYEMFMHPUCK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 311.35, ALogP 1.87, HBA 7, HBD 2, PSA 102.47, QED 0.72
Compound (SMILES): Fc1ccc(-c2nc3ncnc(NC4CCC4)c3nc2-c2ccc(F)cc2)cc1
InChIKey: KECDGYJZJYTHBD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.41, ALogP 5, HBA 5, HBD 1, PSA 63.59, QED 0.53
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1csc2ccccc12
InChIKey: XVKNSTAQDGYKDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 401.45, ALogP 3.44, HBA 8, HBD 2, PSA 102.47, QED 0.44
Compound (SMILES): CCOC(=O)CCCn1cnc2c(O)nc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: GFFXTLAPWTWRLV-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 424.29, ALogP 3.79, HBA 8, HBD 2, PSA 102.16, QED 0.53
Compound (SMILES): OCCOCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: GBZIONLRKWBBJI-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.25, ALogP 2.46, HBA 8, HBD 3, PSA 105.32, QED 0.5
Compound (SMILES): FC(F)(F)c1ccccc1/C=C1\CCN2Cc3ccccc3N=C12
InChIKey: PEEOTUMYIQGPKP-SDNWHVSQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.34, ALogP 5.04, HBA 2, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): CCc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12
InChIKey: VTPUDRXEVWKQNO-GHRIWEEISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.39, ALogP 4.58, HBA 2, HBD 0, PSA 15.6, QED 0.79