lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(ccn3CC(=O)O)c2)c1
InChIKey: OYBMHHFUOSHEIX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 5.59, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): Cc1ccc2ccccc2c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: KNSQGETUHCUBIQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 424.5, ALogP 6.34, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): O=C(O)CC1COc2cc(OCc3cccc(-c4csc5ccccc45)c3)ccc21
InChIKey: BUMSVQQHHDPPGL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.5, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): O=C(O)CC1COc2cc(OCc3cccc(-c4ccc5sccc5c4)c3)ccc21
InChIKey: ZOJBLBQNRWETFF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 416.5, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1-c1c(C)cccc1C
InChIKey: NTLYITJZTYVBSH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.49, ALogP 5.51, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): Cc1cccc(C)c1-c1cc(COc2ccc3c(c2)OCC3CC(=O)O)ccc1OCc1ccccc1
InChIKey: AVQXKVZGOLJRIA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 494.59, ALogP 7.08, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): Cc1ccc(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: QKZMSRYTGJPYPA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Cc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: AQKJHSVMUFRPBD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.49, ALogP 5.81, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1cccnc1O2
InChIKey: ZCSQZBVTVLZRJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 314.78, ALogP 2.82, HBA 5, HBD 1, PSA 49.75, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3)CC1)c1cccnc1O2
InChIKey: RGWQQGRBCBEASR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.9, ALogP 4.74, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(CCc3ccccc3)CC1)c1cccnc1O2
InChIKey: KMWUPPLGFWGMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.93, ALogP 4.78, HBA 5, HBD 0, PSA 40.96, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(C3CCCCC3)CC1)c1cccnc1O2
InChIKey: VJUWCGANMBDVKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 396.92, ALogP 4.87, HBA 5, HBD 0, PSA 40.96, QED 0.69
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SIEDMRDHKJJFRF-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 328.8, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.74
Compound (SMILES): O=C(Nc1ccncc1)c1cnccc1Cl
InChIKey: HJZNGTNPBGQDFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 221400 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 233.66, ALogP 2.38, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3O)C[C@]21C
InChIKey: NAZQWSLLGZTINH-ZAOXFQOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 2.62, HBA 9, HBD 1, PSA 133.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(O)c3)C[C@]21C
InChIKey: HDZBHKRVQWJQRV-CGPRNCPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 2.62, HBA 9, HBD 1, PSA 133.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccc(O)cc3)C[C@]21C
InChIKey: FTDOYKPDVYTZMT-CGPRNCPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 2.62, HBA 9, HBD 1, PSA 133.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(N)=O)c3)C[C@]21C
InChIKey: IFWPDDCHZMBABO-LUCMVCSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 513.54, ALogP 2.02, HBA 9, HBD 1, PSA 156.13, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C#N)c3)C[C@]21C
InChIKey: CRWFKZALVDZGQH-ASOMPUMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.53, ALogP 2.79, HBA 9, HBD 0, PSA 136.83, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(OC(F)(F)F)c3)C[C@]21C
InChIKey: LGYPRADLXLVRRN-CGPRNCPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 554.51, ALogP 3.82, HBA 9, HBD 0, PSA 122.27, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(F)(F)F)c3)C[C@]21C
InChIKey: JDHFDTLZULYUQL-CGPRNCPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 538.52, ALogP 3.94, HBA 8, HBD 0, PSA 113.04, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccco3)C[C@]21C
InChIKey: KVNBXBOAZWKQFX-KEXDCPCXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.48, ALogP 2.51, HBA 9, HBD 0, PSA 126.18, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccoc3)C[C@]21C
InChIKey: YEMJIEJNGXCFLZ-ZWLNRFIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.48, ALogP 2.51, HBA 9, HBD 0, PSA 126.18, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccsc3)C[C@]21C
InChIKey: DLBOMDPTYMCXRF-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cc4ccccc4o3)C[C@]21C
InChIKey: YEBDIBDPJLLKGZ-KQCCJRFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.54, ALogP 3.66, HBA 9, HBD 0, PSA 126.18, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cc4ccccc4s3)C[C@]21C
InChIKey: YDSNZRKSDXFLBU-ULPLKVAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.61, ALogP 4.13, HBA 9, HBD 0, PSA 113.04, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3csc4ccccc34)C[C@]21C
InChIKey: JGWKXFYZDYSKQR-GACSAELKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 526.61, ALogP 4.13, HBA 9, HBD 0, PSA 113.04, QED 0.33
Compound (SMILES): C/C=C\C(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: RZQBFSLQLZYXNW-QQESDJKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.49, ALogP 2.18, HBA 8, HBD 0, PSA 113.04, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccco3)C[C@]21C
InChIKey: BTVVVOJWIIFSJS-GRTRAUACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2n(Cc2ccccc2)c1=O
InChIKey: IIGNHLGKWYVILK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 360.46, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIKey: YOKPZBZRCWUFCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 378.45, ALogP 4.25, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2n(CCN2CCOCC2)c1=O
InChIKey: FNALEXLCSSYSEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.49, ALogP 2.4, HBA 5, HBD 1, PSA 63.57, QED 0.86
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIKey: FSWLXRJYHBRXTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 392.47, ALogP 4.64, HBA 3, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2ccccc2n(CCN2CCOCC2)c1=O
InChIKey: UZQMKLSTQCCQDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 397.52, ALogP 2.79, HBA 5, HBD 1, PSA 63.57, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O
InChIKey: ZIGXYXLJFMRIJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 377.44, ALogP 3.21, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccncc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: VJOYYECZKLYWBV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 556.7, ALogP 4.04, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ncco4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: HSHDMLKUROTFFL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 546.66, ALogP 3.64, HBA 12, HBD 2, PSA 131.3, QED 0.28
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccco4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: WTSZLPJRFYTKQX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 545.67, ALogP 4.24, HBA 11, HBD 2, PSA 118.41, QED 0.28
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: IMRNKQWAMWWEKR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 561.74, ALogP 4.71, HBA 11, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccccc4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: MFRXDBPALKWKBL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 545.65, ALogP 4.87, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: LIEHUWSBANPUKO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 545.65, ALogP 4.87, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccc(F)cc4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: FETFATXUVPPWGM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 545.65, ALogP 4.87, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: OPFNFKIYQOOQMS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 563.64, ALogP 5, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cc(F)cc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: XYVHEZGROKPBMY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 563.64, ALogP 5, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4nccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: YVTUFHUULMAJPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 548.7, ALogP 4.43, HBA 12, HBD 2, PSA 118.16, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NN4CC=CC=N4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: UEIDWGGSGUODLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 545.68, ALogP 3.22, HBA 12, HBD 2, PSA 120.87, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccccn4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: SLNKOWIAWCBJGZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccnc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: JISRCHCXKMPPJP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: RIQJIFBZCJKJLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): Cc1c(C(=O)Nc2cccc(O)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KBDDMDHJOCKTJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI DR1-type RE after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.76, ALogP 6.77, HBA 4, HBD 2, PSA 67.15, QED 0.34
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1
InChIKey: RHTSHAPSXDVMKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI DR1-type RE after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 586.9, ALogP 7.78, HBA 6, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): Cc1c(C(=O)Nc2ccc(O)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AONQVKRIOAZBTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor after 90 mins by liquid scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 472.76, ALogP 6.77, HBA 4, HBD 2, PSA 67.15, QED 0.32
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1
InChIKey: MDCYCOKLZVSKNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor after 90 mins by liquid scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 586.9, ALogP 7.78, HBA 6, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): Cc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2[nH]1
InChIKey: PCJJNURFVMXJPE-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.44, ALogP 1.88, HBA 6, HBD 2, PSA 103.73, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(Br)cc2c1=O
InChIKey: UAFLFKVRPASPTL-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.31, ALogP 2.33, HBA 6, HBD 2, PSA 103.73, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: HXNBYYPGRZHDKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.52, ALogP 4.42, HBA 7, HBD 2, PSA 92.52, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1ccccc1F
InChIKey: GTHLYJPWZLZDPE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.49, ALogP 4.42, HBA 6, HBD 2, PSA 83.29, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCOCC3)o2)cc1)c1ccccc1F
InChIKey: MUIPFQAYLPYEPC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 425.46, ALogP 3.26, HBA 7, HBD 2, PSA 92.52, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCOCC3)o2)cc1)c1ccccc1F
InChIKey: BZCRYUMMFUBHKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.49, ALogP 3.65, HBA 7, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCC3)o2)cc1)c1ccccc1F
InChIKey: BVEQYIGPZVYYSV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.47, ALogP 4.03, HBA 6, HBD 2, PSA 83.29, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1
InChIKey: BHOFLUAFALWPKK-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.52, ALogP 4.8, HBA 6, HBD 2, PSA 83.29, QED 0.49
Compound (SMILES): CN1CCN(CCCNc2nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)o2)CC1
InChIKey: ZLBWTGJVWXPRFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 438.51, ALogP 3.18, HBA 7, HBD 2, PSA 86.53, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCC(F)(F)CC3)o2)cc1)c1ccccc1F
InChIKey: JPCKZRYOJOWONY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 459.47, ALogP 4.66, HBA 6, HBD 2, PSA 83.29, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCC(F)CC3)o2)cc1)c1ccccc1F
InChIKey: XLBYUGKZWZMFEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.48, ALogP 4.36, HBA 6, HBD 2, PSA 83.29, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3C[C@@H]4CC[C@H]3C4)o2)cc1)c1ccccc1F
InChIKey: ZZEZKGRHVIQWTI-APWZRJJASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.5, ALogP 4.41, HBA 6, HBD 2, PSA 83.29, QED 0.51
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCc1ccccc1
InChIKey: JGRKLZOYDCJADH-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 285.35, ALogP 1.25, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccs1
InChIKey: BNNRSCBPHPLKSC-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 277.35, ALogP 0.92, HBA 4, HBD 1, PSA 73.2, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccc(Cl)cc1
InChIKey: UOSJMPWHXCJRPO-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.76, ALogP 1.51, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: RJDRVPZZIUCYOD-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.31, ALogP 3.76, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: HOTVTJAOELXOOP-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.29, ALogP 1.83, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)cc1OC1CCCC1
InChIKey: BEJSIQLVRYUNRD-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 2.26, HBA 5, HBD 1, PSA 91.66, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(Cl)cccc1Cl
InChIKey: CEQDXLZRRYUVKY-VIFPVBQESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.18, ALogP 2.24, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2cccs2)cc1
InChIKey: BJKYXNIAGSVTCP-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.42, ALogP 2.66, HBA 4, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(-c2ccccc2)c1
InChIKey: FJWRWAFBWCAAQZ-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 333.39, ALogP 2.6, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc2ccccc2c1
InChIKey: INDDLILZWSZTPZ-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.35, ALogP 2.08, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): COc1cccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C#N)c1
InChIKey: DTKPPUMQPVCMBK-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 0.49, HBA 5, HBD 1, PSA 99.5, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ITQFEESMKGHJPM-QHCPKHFHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 2.3, HBA 5, HBD 1, PSA 79.68, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NCc1ccc(F)cc1
InChIKey: TXILAFXSFBBAJD-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.39, ALogP 0.85, HBA 4, HBD 2, PSA 102.3, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HNYOSYHIRFAFLV-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.48, ALogP 2.58, HBA 4, HBD 2, PSA 102.3, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: TZAGITFKZZAYTH-IBGZPJMESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 0.88, HBA 5, HBD 1, PSA 96.75, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MMSXBRWGWZXQBP-DEOSSOPVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.58, ALogP 2.61, HBA 5, HBD 1, PSA 96.75, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cn1cc(-c2ccc(F)c(F)c2)nn1
InChIKey: PBCGPJOUIDJSHJ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.35, ALogP 0.85, HBA 6, HBD 1, PSA 103.91, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cn(CC(=O)NCC(=O)N3CCC[C@H]3C#N)nn2)CC1
InChIKey: KFZZQZJGMJGLDZ-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.51, ALogP -0.03, HBA 9, HBD 1, PSA 136.69, QED 0.67
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1ccccc1
InChIKey: CXSUVQOSBPNFDM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 1.04, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: JELRFPRTNDTTHM-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 1.32, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1ccccc1
InChIKey: IEKVJTRASXFLGU-RYUDHWBXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.31, ALogP 1.22, HBA 4, HBD 1, PSA 121.96, QED 0.51
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: IPKHAZSRZNIQAI-KBPBESRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.37, ALogP 2.37, HBA 4, HBD 1, PSA 121.96, QED 0.52
Compound (SMILES): N#C[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: IPKHAZSRZNIQAI-KGLIPLIRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.37, ALogP 2.37, HBA 4, HBD 1, PSA 121.96, QED 0.52
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: JIRNJLZNEMWKIK-KBPBESRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.34, ALogP 2.03, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccccc1
InChIKey: INJITBQMFDNYGO-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.27, ALogP 1.18, HBA 3, HBD 1, PSA 73.2, QED 0.91
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: YJNMDFARAFJSEZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 343.33, ALogP 2.33, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): CC1C[C@@H](C#N)N(C(=O)CNC(=O)c2ccccc2)C1
InChIKey: QFUAZYZEIRCQSP-YUZLPWPTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 1.18, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): C=C1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1
InChIKey: XIQKWOFLZYKFMT-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 2.25, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCC1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1
InChIKey: FCBMNMZZMXCXAF-WMCAAGNKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.72, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: QTTLXPRANRJVOU-KBPBESRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.35, ALogP 2.87, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: OTFXIFLLRODAGY-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 1.32, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: XTLCRXIPSGQUNE-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.47, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): C=CCN1C(=O)[C@](O)(CC(=O)c2ccco2)c2cc(Cl)ccc21
InChIKey: DCSPFKRJPMATFO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.75, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIKey: SHSVXUUTGUMFAP-UOZKOTSUSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV MPro using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 828.13, ALogP 5.11, HBA 10, HBD 2, PSA 158.15, QED 0.39
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: RTGBSTJGKOHKPO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: B0BNF9
Assay: Inhibition of rat His6-tagged Hao1 expressed in Escherichia coli BL21/DE3 using glcolic acid as substrate measured every 10 secs by spectrophotometry
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 310.33, ALogP 3.81, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cc2ccccc2s1
InChIKey: ADYPGEBADRLHCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 3.22, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: FXGGUASZKJPIEA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.59, ALogP 7.08, HBA 4, HBD 1, PSA 64.99, QED 0.27