lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(SSc2cc(Cl)c(C(=O)OCC)cc2S(N)(=O)=O)cc1Cl
InChIKey: OUGTYTGNEQNCJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 589.52, ALogP 3.44, HBA 10, HBD 2, PSA 172.92, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(S)cc1Cl
InChIKey: UZDRGCZEBIAWEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 295.77, ALogP 1.45, HBA 5, HBD 2, PSA 86.46, QED 0.65
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: IDHGAQOVWWBGFK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 489.61, ALogP 2.92, HBA 8, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): COc1cc(Cl)ccc1CC(C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: HQACQGVVMYJUAG-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at MC4R assessed as inhibition of alpha MSH-stimulated cAMP production in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 526.04, ALogP 5.94, HBA 4, HBD 1, PSA 58.8, QED 0.46
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)O)cc1Cl
InChIKey: FBOIEMBVOCHQBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 2404 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.77, ALogP 0.15, HBA 5, HBD 2, PSA 131.6, QED 0.81
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)C(C)C(=O)O)cc1Cl
InChIKey: PVHJHKPTLMGSMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 3045 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.79, ALogP 0.54, HBA 5, HBD 2, PSA 131.6, QED 0.82
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccccc2)Cc2ccccc2)c1
InChIKey: HAQBWQXUWYXESB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.57, ALogP 3.04, HBA 6, HBD 1, PSA 87.12, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RVUTWEFFIHQSMC-XPKRSZDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1cccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIKey: GMFQRYSLIXDAIU-XPKRSZDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: TYRZSNKCILDHRL-XPKRSZDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PPTHWQPIUBBSNS-LTILXXMSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 700.73, ALogP 4.24, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(-c3ccccc3)c2)c1
InChIKey: RHJUQZKMGKSJEL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)c1ccc(C#N)cc1
InChIKey: KCMSOIVABHUTEI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.66, ALogP 4.74, HBA 7, HBD 0, PSA 95.12, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)c1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OLOPACVMUDGOAP-SWNFZKLOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 672.68, ALogP 3.62, HBA 8, HBD 7, PSA 204.96, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: VXFFMDVLGNSKLD-TYTGLEOTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 758.79, ALogP 4.33, HBA 9, HBD 7, PSA 222.03, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccs1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XYPIYAMNGMADEW-AIOJJWOTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 714.76, ALogP 3.23, HBA 10, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1
InChIKey: KFIBNFOTZUEVCM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.64, ALogP 1.64, HBA 9, HBD 1, PSA 129.15, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CCn2cccc2)c1
InChIKey: LVEQCWIYSFCXHR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.61, ALogP 2.22, HBA 9, HBD 0, PSA 104.98, QED 0.32
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: MUGOBVVTADQYDA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1
InChIKey: UJRBNGYJDIGSOL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 495.65, ALogP 3.3, HBA 8, HBD 0, PSA 100.05, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1S)NCNS2(=O)=O
InChIKey: GODDFNDSOAANHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 295.37, ALogP -0.72, HBA 6, HBD 4, PSA 118.36, QED 0.51
Compound (SMILES): CSc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2
InChIKey: LBJQTEKVLPSHMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 309.39, ALogP -0.28, HBA 6, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)c1cccs1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MLDAHNABORMCIW-UMVYAPTFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 678.71, ALogP 3.68, HBA 9, HBD 7, PSA 204.96, QED 0.06
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12
InChIKey: PLJBZEPECJYWNJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 578.74, ALogP 5.41, HBA 7, HBD 0, PSA 85.47, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SJFIUCGXOKWMTA-MZXRPKKJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 730.8, ALogP 4.38, HBA 8, HBD 7, PSA 204.96, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: QLYDPNJBQLKSJW-NJIWFKEJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 738.76, ALogP 3.18, HBA 10, HBD 7, PSA 231.26, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SCFDAWOKUNONKP-XJACLPGGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 787.63, ALogP 3.93, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QDCFZMDANJYLAS-NJIWFKEJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 733.74, ALogP 3.04, HBA 10, HBD 7, PSA 245.82, QED 0.05
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-n3cccc3)cc2)c1
InChIKey: ZLSUFGRBWKQUQB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.68, ALogP 3.71, HBA 9, HBD 0, PSA 104.98, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N)ncc2c1
InChIKey: DXLSIJUGUJXUIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 436.44, ALogP 5.77, HBA 4, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: UTVABCSMEKUFLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.44, ALogP 5.92, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4C)ccc3C)ccc2n1
InChIKey: VTKMDZCBBTUOHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 450.46, ALogP 6.23, HBA 4, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): Cc1ccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cc1
InChIKey: YFMNOAQQYQDPRP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: DVRSTRMZTAPMKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 535.57, ALogP 5.62, HBA 6, HBD 2, PSA 79.38, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: HQMQBWSLPHAVOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 549.6, ALogP 5.93, HBA 6, HBD 2, PSA 79.38, QED 0.3
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)CC(C)C)c1
InChIKey: RZLPZBLBQNNVLZ-YKSBVNFPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R stably expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 442.05, ALogP 5.22, HBA 3, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CC3)ncc2c1
InChIKey: IZZSAERQBCCMSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 476.5, ALogP 6.76, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccncc2)c1
InChIKey: ZIVKXFKRGMYNGB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: MMJHUKOMQZXIPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 451.45, ALogP 6.31, HBA 4, HBD 3, PSA 78.94, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1
InChIKey: UTULHUYCFSMXCU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@H](CN)C2
InChIKey: MPBCKKVERDTCEL-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of arachidonic acid release
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@@H](CN)C2
InChIKey: MPBCKKVERDTCEL-ZCFIWIBFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of arachidonic acid release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CNc1ncc2cc(-c3cc(Nc4nc5cc(C(F)(F)F)ccc5[nH]4)ccc3C)ccc2n1
InChIKey: XDGHTBHPIPZHLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 448.45, ALogP 6.29, HBA 5, HBD 3, PSA 78.52, QED 0.3
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)ncc2c1
InChIKey: RAWAQXBVMDKSIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 9819 nM (pChEMBL 5.010000228881836)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N(C)CCCN3CCOCC3)ncc2c1
InChIKey: WKGOYAITUGNCTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 577.65, ALogP 6.34, HBA 6, HBD 1, PSA 70.59, QED 0.26
Compound (SMILES): COC(=O)CS(=O)(=O)c1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: YPCURFMEPZZXPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 341.79, ALogP 0.24, HBA 6, HBD 1, PSA 120.6, QED 0.78
Compound (SMILES): COC(=O)C(C)S(=O)(=O)c1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: SSCZNHPGVYPRQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.82, ALogP 0.63, HBA 6, HBD 1, PSA 120.6, QED 0.79
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)NN)cc1Cl
InChIKey: UQAWWVCJRQMWLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 341.8, ALogP -0.94, HBA 6, HBD 3, PSA 149.42, QED 0.37
Compound (SMILES): C=CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: BBJDHKUNEILAOY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.55, ALogP 1.91, HBA 8, HBD 0, PSA 100.05, QED 0.45
Compound (SMILES): C=C(C)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SVHNBCYOOFGBDY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 2.3, HBA 8, HBD 0, PSA 100.05, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: NYTPJJDEMIZHPE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 596.76, ALogP 3.37, HBA 10, HBD 0, PSA 129.59, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1
InChIKey: HYEXCVYTGASYJN-BIUOCNEMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 816.81, ALogP 4.04, HBA 11, HBD 9, PSA 272.39, QED 0.04
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: YEIASMOUYNOXGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIKey: NSOPDMYYXBLFIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 547.63, ALogP 7.08, HBA 5, HBD 2, PSA 70.15, QED 0.26
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)C(C)C(=O)NN)cc1Cl
InChIKey: DFCXRMYRCMOJDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 2417 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.83, ALogP -0.55, HBA 6, HBD 3, PSA 149.42, QED 0.37
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1
InChIKey: OHMYEZKFMQAYKQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.61, ALogP 4.19, HBA 6, HBD 0, PSA 82.23, QED 0.34
Compound (SMILES): C=C(Br)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SLBPKEUBXIAUGD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.44, ALogP 2.63, HBA 8, HBD 0, PSA 100.05, QED 0.41
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: MWULMTACIBZPGN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 482.01, ALogP 5.25, HBA 7, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCC3)ncc2c1
InChIKey: RKNYQDPVAHZMFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 533.6, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.28
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccs1)c1ccc(C#N)cc1
InChIKey: YJNGMDBYFVYMGU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.64, ALogP 4.25, HBA 7, HBD 0, PSA 82.23, QED 0.33
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: HAVQUHAYFMIFJN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.6, ALogP 3.58, HBA 7, HBD 0, PSA 95.12, QED 0.34
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: FNYWVPCDXNSWSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 436.44, ALogP 5.92, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CCN(C)CC3)ncc2c1
InChIKey: GSUDSWBWGLGBGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 533.6, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)C2(C)C
InChIKey: PTDUBPDLRWKSBQ-ZDUSSCGKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK293 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 3.22, HBA 4, HBD 1, PSA 67.51, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1
InChIKey: JRNCQPTXPIPDSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 512.54, ALogP 7.93, HBA 4, HBD 2, PSA 66.91, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: UAEKHSFNVUOOPP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.72, ALogP 2.43, HBA 11, HBD 0, PSA 129.07, QED 0.27
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO
InChIKey: XDUXBBDRILEIEZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV PLpro deubiququitination expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 310.35, ALogP 3.22, HBA 4, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: MZHRISKTSSXGIP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.46, ALogP 3.8, HBA 6, HBD 1, PSA 87.12, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: IJCDWDJDJPZXSX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 543.49, ALogP 3.81, HBA 7, HBD 0, PSA 76.26, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KLTHRFBUGAHCDB-SWNFZKLOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 708.73, ALogP 3.17, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: BXSDRFZOPSIGSI-XPKRSZDKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 722.76, ALogP 3.31, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: YHWHZGNJXZQUQM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1cccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)c1
InChIKey: UXBVMEPFELTEOC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1SSc1cc(Cl)c(C(=O)N2CCCC2)cc1S(N)(=O)=O
InChIKey: ODZBENYWAVMYME-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 639.63, ALogP 3.56, HBA 8, HBD 2, PSA 160.94, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1S
InChIKey: ZUEWEISLZAHQML-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.82, ALogP 1.51, HBA 4, HBD 2, PSA 80.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1SSc1cc(Cl)c(C(=O)NCc2ccccc2)cc1S(N)(=O)=O
InChIKey: OOFZWRMOKSACHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 711.7, ALogP 4.95, HBA 8, HBD 4, PSA 178.52, QED 0.16
Compound (SMILES): CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-LRGONLHBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: LIOLGHUQUQDMDF-AVRDEDQJSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin V
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.61, ALogP 2.53, HBA 7, HBD 3, PSA 126.07, QED 0.38
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BDTNDASRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat hippocampal synaptosomes
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHIFYINESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN(C)c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: VSRQARFUSCWMHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 400.25, ALogP 3.41, HBA 5, HBD 2, PSA 87.07, QED 0.77
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: SYJXFKPQNSDJLI-HKEUSBCWSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Inhibitory activity against peptide binding to the RRE RNA was determined
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.36, ALogP -5.12, HBA 10, HBD 8, PSA 203.46, QED 0.25
Compound (SMILES): CSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: CVJPWFPVQGXTIK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.46, ALogP 5, HBA 4, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccccc2)c1Br
InChIKey: MVDWLRCTJUXCCB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 357.18, ALogP 3.34, HBA 4, HBD 2, PSA 83.83, QED 0.86
Compound (SMILES): OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIKey: WZWCXVXAVYKLCU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.74, ALogP 6.22, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UWRRECCPOPWQFF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.33, ALogP 5.03, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCC1(O)CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C
InChIKey: TUNMGCULOKMBNJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 347.5, ALogP 3.81, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)ncn2)c1
InChIKey: FIRZNFNHYVXQPP-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CycA3
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.97, ALogP 4.15, HBA 8, HBD 2, PSA 97.54, QED 0.43
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JXNGDSIPMBNTNL-HJOGWXRNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of testis ACE C domain
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 494.59, ALogP 2.45, HBA 5, HBD 6, PSA 157.54, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CILDPQKNQAUATK-NIWPVQCVSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 584.84, ALogP 8.29, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): c1ccc2c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: XCTLFKXGBMSLLN-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 520.77, ALogP 8.8, HBA 4, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Binding affinity to Rab7 GTPase N161T mutant (unknown origin) assessed as equilibrium dissociation constant
Measurement: Kd = 37.62 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.2, ALogP -2.45, HBA 12, HBD 7, PSA 252.57, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FYEXOHKTNZXZQH-KKEISOQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 732.97, ALogP 5.8, HBA 7, HBD 3, PSA 125.2, QED 0.18
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: ADLYXAHODXNVQT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.01, ALogP 4.48, HBA 7, HBD 1, PSA 69.64, QED 0.56
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: DDNAXKKEJCCHMD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 480.4, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc4ccccc34)c3ccccc32)CC1
InChIKey: VTTMDSGFQMHASZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 496.01, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.39
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
InChIKey: GOLORTLGFDVFDW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.39, ALogP 4.18, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Clc1ccc(CNCC[C@@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-TZMCWYRMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in 293-EBNA cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NPDFULBIQZLKSB-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 676.78, ALogP 4.24, HBA 5, HBD 2, PSA 93.19, QED 0.33
Compound (SMILES): CCN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: AOYBULVQHCLRGS-VATRIRCNSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 690.81, ALogP 4.63, HBA 5, HBD 2, PSA 93.19, QED 0.3
Compound (SMILES): O=C(NCC1CCN(CC2CC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UUQTXJMGYQWWJC-RQOYOAKWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 716.84, ALogP 5.02, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): Clc1ccc(CNCC[C@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-JSGCOSHPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in 293-EBNA cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): c1nc([C@H]2C[C@@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-KBPBESRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in 293-EBNA cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-CHCCDMOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-stimulated [35S]GTP-gamma-S binding
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-XAEFOYQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-stimulated [35S]GTP-gamma-S binding
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(F)cccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: FFNDTETUPMNYNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 531.94, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(N)cccc3Cl)c3ccccc32)CC1
InChIKey: GPZGUIZYGOLWTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.41, ALogP 4.7, HBA 6, HBD 2, PSA 77.2, QED 0.5
Compound (SMILES): Cc1cccc(C)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: IYRXIXGRSIJDNI-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity at dopamine D5 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.01, ALogP 5.08, HBA 5, HBD 1, PSA 51.18, QED 0.56
Compound (SMILES): Cc1cccc(N)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: SINCAXCRAGCJEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 475, ALogP 4.35, HBA 6, HBD 2, PSA 77.2, QED 0.54
Compound (SMILES): COc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O
InChIKey: IPDMWUNUULAXLU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 282.25, ALogP 1.99, HBA 5, HBD 1, PSA 80.67, QED 0.73
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](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-ASUQIVHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1
InChIKey: JQYDECSZBZCKFQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.3, ALogP 2.84, HBA 4, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ccccc2)nc1
InChIKey: FQMMZAXRATYRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3
InChIKey: GPGSAESYFKTPBM-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 4.04, HBA 4, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCc1ccc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: AFQIAKAIRKBLKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.54, ALogP 5.57, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CDXOSGNAXOTFBO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.5, ALogP 7.06, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(C(F)(F)F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: HIOGFQCBUGMDNX-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.92, ALogP 7.4, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C(NCC1CCN(CC2CCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XWZQPFIZAGITHQ-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 730.87, ALogP 5.41, HBA 5, HBD 2, PSA 93.19, QED 0.26
Compound (SMILES): O=C(NCC1CCN(CC2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UPPZIKNLEDOKKO-PHAUOLPESA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 744.9, ALogP 5.8, HBA 5, HBD 2, PSA 93.19, QED 0.24
Compound (SMILES): CC(C)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XNEGPONSGSBZSW-OCBJUFRSSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 607.67, ALogP 4.31, HBA 4, HBD 2, PSA 89.95, QED 0.37