lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: KKDGSWZZEGKXRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 434.58, ALogP 4.67, HBA 4, HBD 4, PSA 102.08, QED 0.23
Compound (SMILES): CCOC(=O)C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: QLYZEQUNVZDFRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 365.47, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)NO)C(C)(C)C
InChIKey: XCJWLVBPPGUMMI-RMTZWNOUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 596.84, ALogP 4.15, HBA 6, HBD 5, PSA 153.7, QED 0.17
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCCNS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)NCCCCCCOc5ccc6[nH]cc(CCN)c6c5)cc4)cc3)cc12
InChIKey: GEUIMYGOMQGWKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 829.1, ALogP 7.15, HBA 8, HBD 6, PSA 194.42, QED 0.03
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1
InChIKey: PZHXKGXMKZOJAJ-MWTISXFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 436.59, ALogP 4.57, HBA 5, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2ncnc3cc4ccccc4cc23)CC1
InChIKey: QHNNEXUIPARIOP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.55, ALogP 3.98, HBA 4, HBD 1, PSA 44.29, QED 0.4
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1OS(C)(=O)=O
InChIKey: GOESGDVEHWUPLH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 487.61, ALogP 2.58, HBA 8, HBD 1, PSA 97.22, QED 0.25
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OS(C)(=O)=O
InChIKey: BFZTXYLOHPXTMG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.61, ALogP 4.12, HBA 9, HBD 1, PSA 123.19, QED 0.34
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: ZWPFOQMPRQZAOR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.95, ALogP 4.08, HBA 3, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): NCCc1c[nH]c2ccc(OCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: RMBLRCQXPCPHMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 435.53, ALogP 2.23, HBA 5, HBD 5, PSA 131.18, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: FGEIPEJHLJEOQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 495.62, ALogP 4.47, HBA 5, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): CCn1c(=O)n(CC)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIKey: HGAMJJFLKUUKPP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.62, ALogP 4.93, HBA 8, HBD 1, PSA 97.52, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C[C@@]1(CO)COC(=O)C1
InChIKey: CLVUDWNJKAWESZ-OAQYLSRUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20] phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.53, ALogP 4.55, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CCn1c(=O)n(C)c2cc3c(N4CCN(/C(S)=N\Cc5ccccc5)CC4)ncnc3cc21
InChIKey: HFCYEHKOQAJLRK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.6, ALogP 2.91, HBA 7, HBD 1, PSA 71.55, QED 0.29
Compound (SMILES): CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: YSIHYROEMJSOAS-QGZVFWFLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.52, ALogP 2.2, HBA 9, HBD 2, PSA 146, QED 0.52
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: UWCMIDIOYALUAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.57, ALogP 5.09, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCC(=O)O
InChIKey: PYKIKNQSEGQCGL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.47, ALogP 2.33, HBA 8, HBD 2, PSA 140.91, QED 0.56
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2ncnc3cc4c(cc23)OCCO4)CC1
InChIKey: RLKTVDWYLRYIFQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.53, ALogP 2.6, HBA 6, HBD 1, PSA 62.75, QED 0.65
Compound (SMILES): C=CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: MPDJGCLHGADASW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.58, ALogP 5.35, HBA 7, HBD 1, PSA 89.05, QED 0.32
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: XPGQLDMKJHVVMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.6, ALogP 4.46, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): O=C(O)c1csc(/N=C(\S)NCCc2ccccc2)n1
InChIKey: JSBCIURCEKCZMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 2.59, HBA 4, HBD 3, PSA 74.58, QED 0.45
Compound (SMILES): COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OC
InChIKey: QLEHJJWDVPPTPR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 462.51, ALogP 2.89, HBA 8, HBD 1, PSA 112.84, QED 0.53
Compound (SMILES): COC(=O)COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OC
InChIKey: MZGIKVPAESQUKW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 476.49, ALogP 2.42, HBA 9, HBD 1, PSA 129.91, QED 0.53
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCC(C)=O
InChIKey: PUHDDMQOUIPJPF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 527.58, ALogP 4.75, HBA 8, HBD 1, PSA 106.12, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccnc3ccc(Cl)cc23)CC1
InChIKey: MASAQKHIEJFYPD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.95, ALogP 6.03, HBA 4, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: DJYBHPSZFUFPSG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.95, ALogP 6.03, HBA 4, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2ccnc3ccc(Cl)cc23)CC1
InChIKey: UIWVFPJOYNIQAH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.95, ALogP 4.08, HBA 3, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): OCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: SKIRPYNHEMTYOI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.44, ALogP 3.63, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)NO)CC1
InChIKey: HXMWDYDZLGDEEK-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.62, ALogP -0.12, HBA 6, HBD 5, PSA 154.93, QED 0.19
Compound (SMILES): CCn1c(=O)n(C)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIKey: VJWMREWBGWVZIY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 523.6, ALogP 4.45, HBA 8, HBD 1, PSA 97.52, QED 0.37
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCC#N
InChIKey: QQEZHWSQGHHZER-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.55, ALogP 4.69, HBA 8, HBD 1, PSA 112.84, QED 0.38
Compound (SMILES): COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC
InChIKey: MKMZNVRSGQUTJK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.6, ALogP 4.81, HBA 8, HBD 1, PSA 98.28, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: OSROMKJPLNROHE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.62, ALogP 6.37, HBA 5, HBD 1, PSA 70.59, QED 0.28
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccn1Cc1ccccc1
InChIKey: MPDGLRXQNTUOLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.27, ALogP 1.76, HBA 4, HBD 1, PSA 76.37, QED 0.49
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccsc1Cc1ccccc1
InChIKey: HTGWIZWPKBPISH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 288.32, ALogP 2.57, HBA 4, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1N1CCN(/C(S)=N\Cc2ccccc2)CC1
InChIKey: IKPJHPQFDJLZQL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 494.62, ALogP 4.04, HBA 7, HBD 1, PSA 76.49, QED 0.23
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: BNMIOTKQNUSAEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 518.62, ALogP 1.78, HBA 6, HBD 4, PSA 142.7, QED 0.25
Compound (SMILES): N/C(=N\O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIKey: KDICUCDVBDXDPZ-RPBOFIJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.72, ALogP 1.24, HBA 6, HBD 4, PSA 157.43, QED 0.14
Compound (SMILES): CC(/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: SSAWUSNORQCOED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.54, ALogP 1.23, HBA 5, HBD 5, PSA 150.95, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC(Cc2c[nH]cn2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: XNOCKRPGZKAOEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.61, ALogP 1.18, HBA 6, HBD 6, PSA 179.63, QED 0.13
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: GFZZPPRJKLLBCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.54, ALogP 4.19, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): C#CCOc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC
InChIKey: UXCTZAPHINPHDD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.57, ALogP 4.8, HBA 7, HBD 1, PSA 89.05, QED 0.36
Compound (SMILES): Cc1ccsc1C(=O)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: KCYVKJSNFMNELK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.25, ALogP 3.1, HBA 6, HBD 3, PSA 95.34, QED 0.63
Compound (SMILES): COc1cc2nncc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: PUMFWKTWUXCNSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 485.54, ALogP 4.79, HBA 7, HBD 1, PSA 89.05, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2cncc3ccccc23)CC1
InChIKey: HTCLUGKNEGLSGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 5.38, HBA 4, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): COc1cc2cncc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: FSNLVUZDIYPFFI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.56, ALogP 5.4, HBA 6, HBD 1, PSA 76.16, QED 0.4
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2cccc(F)c2)c1
InChIKey: USFQQOSMIXMLPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.29, ALogP 2.64, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc4c(cc23)OCCO4)CC1
InChIKey: AAUDDAOSMFPXPC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.53, ALogP 4.55, HBA 7, HBD 1, PSA 89.05, QED 0.46
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2ncnc3cc4c(cc23)OCO4)CC1
InChIKey: AZZXTBUGBRGYOM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.5, ALogP 2.56, HBA 6, HBD 1, PSA 62.75, QED 0.67
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1Cc1ccccc1
InChIKey: QXHQPCZMZDXAOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 282.3, ALogP 2.5, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2ccccc2Cl)c1
InChIKey: DHGBOFGLYQDCJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.74, ALogP 3.16, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccn1
InChIKey: VZJMIYLTPATHJF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 325.38, ALogP 4.13, HBA 4, HBD 2, PSA 74.55, QED 0.44
Compound (SMILES): c1ccc(N2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1
InChIKey: NJUJKEDBUFPIDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 317.44, ALogP 3.8, HBA 3, HBD 0, PSA 11.41, QED 0.72
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 6561.9 nM (pChEMBL 5.179999828338623)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HRFPUBXGMCAEFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 517.55, ALogP 5.07, HBA 4, HBD 0, PSA 43.86, QED 0.28
Compound (SMILES): COc1cc2nccc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: AKMBGXASUFXUGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.56, ALogP 5.4, HBA 6, HBD 1, PSA 76.16, QED 0.4
Compound (SMILES): O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)c1cccs1
InChIKey: QAKGVBTUMLAEFY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.22, ALogP 2.8, HBA 6, HBD 3, PSA 95.34, QED 0.65
Compound (SMILES): C=CCOc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC
InChIKey: AVFUYULYQSLTJC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.58, ALogP 5.35, HBA 7, HBD 1, PSA 89.05, QED 0.32
Compound (SMILES): CCCOc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC
InChIKey: AJNRBZADQXTRGP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 513.6, ALogP 5.57, HBA 7, HBD 1, PSA 89.05, QED 0.33
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2ccnc3ccccc23)CC1
InChIKey: LOEZNTGLNUHGCD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.5, ALogP 3.43, HBA 3, HBD 1, PSA 31.4, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc4c(cc23)OCO4)CC1
InChIKey: KNFLTOWBYQEOPM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.5, ALogP 4.5, HBA 7, HBD 1, PSA 89.05, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ncccc23)CC1
InChIKey: COCSTHWVIMIGDL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.48, ALogP 4.17, HBA 6, HBD 1, PSA 83.48, QED 0.53
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccn(Cc2ccccc2)c1
InChIKey: GJYDUMPZXNVODS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.27, ALogP 1.76, HBA 4, HBD 1, PSA 76.37, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIKey: DDXXGVQDTXIWMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity was determined against recombinant HIV-1 Integrase (0.1 uM) in strand transfer enzyme assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 340.38, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIKey: OGLHHDXOFIKETQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 326.35, ALogP 2.9, HBA 4, HBD 1, PSA 80.67, QED 0.46
Compound (SMILES): CCC(=O)N(CCNC(=N)N)C1CCN(CCc2ccccc2)CC1
InChIKey: DWOZBRUDFMZIER-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO (2 nM ) from opioid receptor mu 1 in human brain
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 345.49, ALogP 1.42, HBA 3, HBD 3, PSA 85.45, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccncc1)C(=O)CC2
InChIKey: ASHXWIUUTZEVNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 2.73, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC(Cc2c[nH]cn2)C(=O)NCC(=O)O)cc1
InChIKey: NMAZHZSPSGSCEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.48, ALogP -0.43, HBA 6, HBD 6, PSA 179.63, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cccc(C(C)(C)C#N)c1)C(=O)NO)C(C)(C)C
InChIKey: QDIXPUMJVOLKDW-HSALFYBXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 490.67, ALogP 3.39, HBA 6, HBD 4, PSA 131.32, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: YAWCEEHWRJZVNM-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.65, ALogP 3.28, HBA 6, HBD 4, PSA 120.42, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2nc[nH]c3nc(O)nc2-3)CC1
InChIKey: ZMZNIVUUSYZKIG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.46, ALogP 3.16, HBA 7, HBD 3, PSA 119.5, QED 0.45
Compound (SMILES): C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-JLHYYAGUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIKey: OZOJGPUOXBKWKA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.94, ALogP 5.43, HBA 5, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2nncc3ccccc23)CC1
InChIKey: HXITVBQTQJLPOJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 425.49, ALogP 4.78, HBA 5, HBD 1, PSA 70.59, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cnc(F)cc23)CC1
InChIKey: HRCRTJXBOONLGI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 444.47, ALogP 4.31, HBA 6, HBD 1, PSA 83.48, QED 0.47
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2ccc(Cl)cc2)c1
InChIKey: AQMCKLUWKCGSIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.74, ALogP 3.16, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2ccc(F)cc2)c1
InChIKey: ZBXFXXGORHOEBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 300.29, ALogP 2.64, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CC(=O)O)C(=O)O)cc1
InChIKey: ZHNZTZWWAQWWTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.37, ALogP -0.04, HBA 5, HBD 5, PSA 159.15, QED 0.27
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IARLQHYKUDROPT-GDNFTRMYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha (hPPARalpha)
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 416.52, ALogP 5.87, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C
InChIKey: LWBGYDKYPZYFIZ-XOKHGSTOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 476.01, ALogP 3.38, HBA 5, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: NEOKRLIESSUWLL-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.62, ALogP 1.89, HBA 5, HBD 5, PSA 149.64, QED 0.17
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: QXMXLXMWARQWNN-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 560.92, ALogP 4.01, HBA 4, HBD 1, PSA 82.77, QED 0.61
Compound (SMILES): COc1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1
InChIKey: IPNFBRLFLXHQCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 3.35, HBA 5, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1)NCc1cc(P(=O)(O)O)cc2nc(O)c(O)nc12
InChIKey: DFULZWMXXZBHMZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.3, ALogP 0.7, HBA 6, HBD 5, PSA 152.87, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12
InChIKey: DORZKUMTROONKD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.32, ALogP 1.81, HBA 7, HBD 3, PSA 138.48, QED 0.47
Compound (SMILES): Cc1cccc2sc3nncn3c12
InChIKey: DQJCHOQLCLEDLL-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 189.24, ALogP 2.25, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: NHCDZDYMLCAHIV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro binding affinity for Retinoid X receptor RXR alpha
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 299.37, ALogP 4.39, HBA 3, HBD 1, PSA 63.33, QED 0.89
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2ccccc2F)c1
InChIKey: LORKTBWHCFDMKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 300.29, ALogP 2.64, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2cccc(Cl)c2)c1
InChIKey: DHQMXAMIKFJKLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.74, ALogP 3.16, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(Cc2ccccc2)s1
InChIKey: PHCFKAVFHIELCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.32, ALogP 2.57, HBA 4, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): COc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIKey: ADZTYXDJSIPBIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 312.32, ALogP 2.51, HBA 4, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): COc1cc(Cc2ccccc2)cc(C(=O)CC(=O)C(=O)O)c1
InChIKey: DURCHZYKXQAPKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.32, ALogP 2.51, HBA 4, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)O)cc1Cc1ccccc1
InChIKey: UCNZQWDFHXKCND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.32, ALogP 2.51, HBA 4, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCNC2=Nc3ccccc3OC2)CC1
InChIKey: CLSKBBHRGMBREO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity was measured at the cloned human Dopamine receptor D4.2 using [3H]YM-09151-2 as radioligand.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.46, ALogP 2.53, HBA 6, HBD 1, PSA 49.33, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1cncs1)C(=O)CC2
InChIKey: GNMZRPKVHNDKEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JEAQLWJWPZGRJC-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 484, ALogP 4.7, HBA 4, HBD 0, PSA 43.86, QED 0.31
Compound (SMILES): CC[C@@]1(C(=O)N[C@H](C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl
InChIKey: RXDMAYSSBPYBFW-RULNRJAQSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Compound was evaluated for its inhibition constant against scytalone dehydratase (SD)
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 334.67, ALogP 4.74, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccnc3ccccc23)CC1
InChIKey: HWJSFABKQRDLLN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.5, ALogP 5.38, HBA 4, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)c1ccco1
InChIKey: ZFFWGHIYZHMCNF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.15, ALogP 2.33, HBA 6, HBD 3, PSA 108.48, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: IKEXSIOCBADEBR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.22, ALogP 2.57, HBA 7, HBD 3, PSA 138.48, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: FPMSGWBYUWEXEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.26, ALogP 1.21, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C(c1ccccc1)C1CCNCC1
InChIKey: DDRCHUGHUHZNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 1.87, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIKey: DSXRNFYZQWFLRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 437.54, ALogP 4.03, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): N=C(N)c1ccc(COc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIKey: UGLSHEYAISHSIG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.34, ALogP 1.36, HBA 4, HBD 4, PSA 125.5, QED 0.45
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CN(CC(=O)O)C3=O)cc1
InChIKey: IBZYOIITYJUPHN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.35, ALogP 1.59, HBA 4, HBD 3, PSA 116.71, QED 0.55
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1
InChIKey: UCVAQBJLJIKTFJ-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 478.62, ALogP -0.14, HBA 5, HBD 4, PSA 148.69, QED 0.3
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)cc1
InChIKey: XSPSMIAIZLBNQS-RTWAWAEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.58, ALogP 0.91, HBA 5, HBD 3, PSA 121.6, QED 0.52
Compound (SMILES): O=C(O)C(=O)CC(=O)c1csc(Cc2ccccc2)c1
InChIKey: UNYJQUQOXZDVQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.32, ALogP 2.57, HBA 4, HBD 1, PSA 71.44, QED 0.5