lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)N1
InChIKey: NKCVPKFVQNFFQV-IUODEOHRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 517.46, ALogP 1.99, HBA 4, HBD 3, PSA 110.85, QED 0.42
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)CC(=O)N1
InChIKey: UESAQJRRXPGUFR-RHSMWYFYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 530.49, ALogP 2.83, HBA 4, HBD 2, PSA 98.82, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)N=C(c1ccccc1)NC2=O
InChIKey: MVAQCRCFWCLMTI-WIYYLYMNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 577.55, ALogP 3.72, HBA 4, HBD 2, PSA 94.11, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)CC(c1ccccc1)NC2=O
InChIKey: WUJIDDIKIOHUSX-YNDSPKASSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 578.58, ALogP 4.65, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c2cccnc2N1
InChIKey: QQUAFLOYNUYKDZ-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 565.54, ALogP 4.08, HBA 4, HBD 2, PSA 94.64, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: DTPCIABSJKTYIF-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 551.52, ALogP 3.69, HBA 4, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)Cc1ccccc1NC2=O
InChIKey: RZQOPRHUTZZKEV-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 564.56, ALogP 4.59, HBA 3, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): CN1C(=O)NC(=O)C12CCN(C(=O)N[C@@H]1CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C1=O)CC2
InChIKey: NOCOFNXJJFFHJU-CZUORRHYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 531.48, ALogP 2.33, HBA 4, HBD 2, PSA 102.06, QED 0.46
Compound (SMILES): O=C1NC(=O)C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIKey: RQRRFNFMTHCZLJ-IUODEOHRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 518.44, ALogP 2.41, HBA 5, HBD 2, PSA 108.05, QED 0.6
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)C(=O)N1
InChIKey: UQVRWPYEWCIZTB-CZUORRHYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 516.47, ALogP 2.44, HBA 4, HBD 2, PSA 98.82, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CCNC2=O)CC1
InChIKey: PNWFXOYGKIDOKT-RHSMWYFYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.48, ALogP 2.91, HBA 3, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(O)CC1
InChIKey: IUARSNIFGNVMMB-MLGOLLRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.42, ALogP 2.77, HBA 3, HBD 2, PSA 72.88, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2ccc[n+]3[O-])CC1
InChIKey: KGAACQRWZPEBBT-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 582.53, ALogP 2.92, HBA 5, HBD 2, PSA 117.38, QED 0.28
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O
InChIKey: OGCWBOKRFBYXTR-NVNXTCNLSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.84, ALogP 3.9, HBA 7, HBD 1, PSA 114.12, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QJBMWYSIOKDFMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.94, ALogP 1.39, HBA 5, HBD 1, PSA 103.44, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CN(S(=O)(=O)C1CC1)C2
InChIKey: VSABHOMWLCTRLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 4889 nM (pChEMBL 5.309999942779541)
Descriptors: MW 442.95, ALogP 1.53, HBA 5, HBD 1, PSA 103.44, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(C5=NCCN5)ccc34)ccc2Cl)c1
InChIKey: IIWCDRUQCHKJFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 480.31, ALogP 5.12, HBA 8, HBD 1, PSA 105.56, QED 0.41
Compound (SMILES): Cc1ccccc1C(C)OC1=NCCN1
InChIKey: NGYGSYPEYBVPQK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 204.27, ALogP 2.03, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(C(F)F)C2
InChIKey: UWTKUNBQKQJYNL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.84, ALogP 3.39, HBA 3, HBD 1, PSA 66.06, QED 0.88
Compound (SMILES): C#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IMLZVQJYFBAVIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 361.85, ALogP 2.76, HBA 3, HBD 1, PSA 66.06, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BJZVQXNWHYKLNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 5722 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.94, ALogP 2.97, HBA 5, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): CC#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWPLJEVPDSNRHR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 375.88, ALogP 3.15, HBA 3, HBD 1, PSA 66.06, QED 0.82
Compound (SMILES): COC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AXCVMFAXSHQHGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.86, ALogP 1.8, HBA 5, HBD 1, PSA 95.6, QED 0.83
Compound (SMILES): C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H](C1=O)[C@@H]2O
InChIKey: DMQHLPFSYZSVNQ-RFZQOIHJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 372.42, ALogP 2.6, HBA 6, HBD 1, PSA 74.22, QED 0.8
Compound (SMILES): C=CCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: QHQQIGTXXBIMFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 308.33, ALogP 4.57, HBA 4, HBD 0, PSA 40.83, QED 0.66
Compound (SMILES): CNc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)noc2n1
InChIKey: UMYNIZGBCXUGMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.27, ALogP 5.81, HBA 7, HBD 1, PSA 93.2, QED 0.4
Compound (SMILES): CN(C)c1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)noc2n1
InChIKey: IIKFVKFZXCKTPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 455.3, ALogP 5.84, HBA 7, HBD 0, PSA 84.41, QED 0.36
Compound (SMILES): CCOC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ODXCKTHCSHIYDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.88, ALogP 2.19, HBA 5, HBD 1, PSA 95.6, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: RGUPYBOUXQTOCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 6277 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): C=CCc1cc2c(cc1O)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C
InChIKey: ZEACHMAUZGHOTQ-WLRWDXFRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 98700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 310.35, ALogP 4.09, HBA 4, HBD 1, PSA 47.92, QED 0.87
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)cc(Cl)c2Cl)c1
InChIKey: WAHHUBVEXZVFGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 445.69, ALogP 6.16, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): Cc1cccc(S(=O)(=O)c2cn(CCN)c3cccnc23)c1
InChIKey: UYAYAJOXPNRHRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 315.4, ALogP 2.14, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): NCCn1cc(S(=O)(=O)c2c(Cl)nc3sccn23)c2ncccc21
InChIKey: KBAUSYLLJIMALV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.87, ALogP 2.19, HBA 8, HBD 1, PSA 95.28, QED 0.58
Compound (SMILES): Cc1cc(OCc2n[nH]c3ncccc23)cc(Oc2cc(Cl)cc(C#N)c2)c1Cl
InChIKey: JUDLDZOBZQVHDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 425.28, ALogP 5.82, HBA 5, HBD 1, PSA 83.82, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)cc(F)c2Cl)c1
InChIKey: RQNCZYMYRMLYME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 429.24, ALogP 5.65, HBA 5, HBD 1, PSA 83.82, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(N5CCCCC5)ccc34)ccc2Cl)c1
InChIKey: YHNOWBABYNYHNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 495.37, ALogP 6.76, HBA 7, HBD 0, PSA 84.41, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1O
InChIKey: DBUKLJHVMCKPSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 281.21, ALogP 2.31, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): CCOC(=O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QKPTUCFQCDCYBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.9, ALogP 2.69, HBA 5, HBD 1, PSA 92.36, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(CO)C2
InChIKey: CDRQZZJANOQFIF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.86, ALogP 2.12, HBA 4, HBD 2, PSA 86.29, QED 0.87
Compound (SMILES): CC(C)OC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JEUCIDTXVVTLJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.91, ALogP 2.58, HBA 5, HBD 1, PSA 95.6, QED 0.82
Compound (SMILES): Cl.O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: MJRQHVGIBXBIEU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)cc(F)c2Cl)c1
InChIKey: JDKMJELQOXOOJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.25, ALogP 5.23, HBA 6, HBD 2, PSA 109.84, QED 0.44
Compound (SMILES): O=C(O)c1cc(-c2ccn(C(F)F)c(=O)c2)ccc1O
InChIKey: KILQIWKOCXSELP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 281.21, ALogP 2.31, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CSCC1c1cn[nH]c1C2
InChIKey: QIYVMKNRWFYKPJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.87, ALogP 2.47, HBA 4, HBD 1, PSA 66.06, QED 0.9
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc3c(c1)OCO3)O2
InChIKey: DMMQXURQRMNSBM-NSWCWGQASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 324.38, ALogP 4.69, HBA 4, HBD 0, PSA 36.92, QED 0.82
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(F)c(Cl)c(OCc3n[nH]c4ncccc34)c2)c1
InChIKey: VPWYOJLBXCNDIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.24, ALogP 5.65, HBA 5, HBD 1, PSA 83.82, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(F)c(Cl)c(OCc3n[nH]c4nc(N)ccc34)c2)c1
InChIKey: PVWOFXSJIPHOQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki > 910 nM (pChEMBL 6.040999889373779)
Descriptors: MW 444.25, ALogP 5.23, HBA 6, HBD 2, PSA 109.84, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(N5CCOCC5)ccc34)ccc2Cl)c1
InChIKey: MTRKHPRLYCESCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 497.34, ALogP 5.61, HBA 8, HBD 0, PSA 93.64, QED 0.34
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2ncccc21
InChIKey: JRPFDOYNCLFLJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 329.43, ALogP 2.43, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2ncccc21
InChIKey: FSSQXFSCBKIVIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.42, ALogP 2.57, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): COCCOC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXHQLWSMGMBSLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 440.91, ALogP 1.82, HBA 6, HBD 1, PSA 104.83, QED 0.71
Compound (SMILES): C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)[C@H](C1=O)[C@H]2O
InChIKey: ARFBOYDNJXQGTO-IXYCQQMVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.39, ALogP 2.6, HBA 5, HBD 1, PSA 64.99, QED 0.85
Compound (SMILES): C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)[C@H](C1=O)[C@H]2O
InChIKey: YYEUHNBQISBESB-VVUBONQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 94900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 358.43, ALogP 2.88, HBA 5, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(F)cc(OCc3n[nH]c4nc(N)ccc34)c2)c1
InChIKey: XYWLRDCOFVNWBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.81, ALogP 4.58, HBA 6, HBD 2, PSA 109.84, QED 0.5
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2ccc(F)c(OCc3n[nH]c4ncccc34)c2)c1
InChIKey: GNMSBZDNKHDGPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.79, ALogP 4.99, HBA 5, HBD 1, PSA 83.82, QED 0.51
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2ccc(Cl)c(OCc3n[nH]c4ncccc34)c2)c1
InChIKey: VLBYBADPLXQGNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4ncccc34)ccc2Cl)c1
InChIKey: XVZUZXDKQFYDEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 412.23, ALogP 5.77, HBA 6, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(N5CCNCC5)ccc34)ccc2Cl)c1
InChIKey: KOGLQHSFBRZCAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.35, ALogP 5.18, HBA 8, HBD 1, PSA 96.44, QED 0.39
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2nc(Cl)ccc21
InChIKey: RNLOOHHYFIYFAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.87, ALogP 3.08, HBA 5, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CC(=O)c1ccc2c(n1)c(S(=O)(=O)c1ccccc1)cn2CCN(C)C
InChIKey: GXMUWMUQLNEQAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 371.46, ALogP 2.63, HBA 6, HBD 0, PSA 72.27, QED 0.62
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1C(=O)O
InChIKey: QWGFBJWNBZWBPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 386.33, ALogP 1.43, HBA 6, HBD 2, PSA 122.54, QED 0.8
Compound (SMILES): O=C(O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VHYBDYCQPHDKSP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 8813 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.84, ALogP 2.21, HBA 4, HBD 2, PSA 103.36, QED 0.85
Compound (SMILES): C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C1=O)[C@H]2O
InChIKey: OXBOQKXJZRJDAW-UXPMNEGVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 72100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 388.46, ALogP 2.89, HBA 6, HBD 1, PSA 74.22, QED 0.72
Compound (SMILES): COCC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYCAJGBSVDYKKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.89, ALogP 2.78, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): CCOCC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SAQXZEFKPJEJJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.91, ALogP 3.17, HBA 4, HBD 1, PSA 75.29, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(OCC1CC1)C2
InChIKey: SLZSXQPUUMATCT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.92, ALogP 3.31, HBA 4, HBD 1, PSA 75.29, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C\Cl)C2
InChIKey: QEQUGUBWQITVER-WAYWQWQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.32, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C/Cl)C2
InChIKey: QEQUGUBWQITVER-AATRIKPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.32, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: KXJRYNOBBVODML-IZZDOVSWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 26.16 nM (pChEMBL 7.579999923706055)
Descriptors: MW 276.26, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(N)ccc34)ccc2Cl)c1
InChIKey: BPLNXXAAFFLSJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 427.25, ALogP 5.35, HBA 7, HBD 1, PSA 107.19, QED 0.46
Compound (SMILES): CC(=O)c1ccc2c(n1)c(S(=O)(=O)c1cccc(F)c1)cn2CCN(C)C
InChIKey: UNKWYRPAWUIZDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 389.45, ALogP 2.77, HBA 6, HBD 0, PSA 72.27, QED 0.61
Compound (SMILES): CC(=O)c1ccc2c(n1)c(S(=O)(=O)c1ccc(Br)cc1)cn2CCN(C)C
InChIKey: MNSUYECFOJCVNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 450.36, ALogP 3.4, HBA 6, HBD 0, PSA 72.27, QED 0.54
Compound (SMILES): CC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WDMDYKNOKCLZKP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 380.86, ALogP 1.58, HBA 4, HBD 1, PSA 86.37, QED 0.86
Compound (SMILES): CCC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MJMJIIMDQUUDGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.88, ALogP 1.97, HBA 4, HBD 1, PSA 86.37, QED 0.86
Compound (SMILES): C=CCC1=C[C@]2(OC)[C@@H](O)[C@@](OC)(C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C
InChIKey: IKLPDXKPWBONDW-GAGXKEPLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 72200 nM (pChEMBL 4.139999866485596)
Descriptors: MW 418.49, ALogP 2.66, HBA 7, HBD 1, PSA 83.45, QED 0.65
Compound (SMILES): CN(C)C(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SIZTXVPUAWEUIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.9, ALogP 1.72, HBA 4, HBD 1, PSA 89.61, QED 0.82
Compound (SMILES): C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@](OC)([C@H]1O)[C@H]2O
InChIKey: OHVTXDBRSOSKKO-BHIPVSGSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 420.5, ALogP 2.45, HBA 7, HBD 2, PSA 86.61, QED 0.62
Compound (SMILES): C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C
InChIKey: MRRHZTMSIVTFSK-XOJPMGEXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 386.44, ALogP 3.77, HBA 6, HBD 0, PSA 63.22, QED 0.66
Compound (SMILES): CC(=O)c1ccc2c(n1)c(S(=O)(=O)c1cccc3ccccc13)cn2CCN(C)C
InChIKey: UYYKMNSBARHQDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 421.52, ALogP 3.79, HBA 6, HBD 0, PSA 72.27, QED 0.44
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(F)c2)c2ncccc21
InChIKey: YZDYWZFCJUPQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.36, ALogP 1.97, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CC(=O)NS(=O)(=O)c1cc(-c2ccn(C(F)F)c(=O)c2)ccc1C(=O)O
InChIKey: DIRIVBQYONNWEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 386.33, ALogP 1.43, HBA 6, HBD 2, PSA 122.54, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C\C(F)(F)F)C2
InChIKey: IWSZRDMRWOHUTO-WAYWQWQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.87, ALogP 4.25, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)[C@H](C1=O)[C@@H]2O
InChIKey: YYEUHNBQISBESB-LOPMHCFQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.43, ALogP 2.88, HBA 5, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1
InChIKey: VFOCEOYWSCCVOD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.34, ALogP 2.63, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): Cc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KTPAQUKUOMIFDN-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.34, ALogP 2.96, HBA 6, HBD 3, PSA 91.41, QED 0.67
Compound (SMILES): CCN(Cc1ccncc1)c1cc(-c2c(N)nn3cccnc23)ncn1
InChIKey: XTSLTQZNZBRQCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 346.4, ALogP 2.19, HBA 8, HBD 1, PSA 98.12, QED 0.59
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccccn2)ncn1
InChIKey: AESKVXGNIRQPSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.34, ALogP 1.78, HBA 8, HBD 2, PSA 106.91, QED 0.59
Compound (SMILES): CC[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: BTOVCFAIIUJMFA-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.4, ALogP 3.47, HBA 7, HBD 2, PSA 94.02, QED 0.56
Compound (SMILES): CCC[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: XCZBUTZZORQJOU-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.43, ALogP 3.86, HBA 7, HBD 2, PSA 94.02, QED 0.53
Compound (SMILES): CCN(C(=O)c1ccc(CO[N+](=O)[O-])cc1)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: MGYQOULZLCGAGW-NHYWBVRUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydrase stopped flow assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 503.58, ALogP 1.87, HBA 9, HBD 1, PSA 166.98, QED 0.44
Compound (SMILES): Cc1cc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: KIMQVFJKYTXAFU-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.33, ALogP 2.35, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): COC(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: OQVOEJQVDHUNIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.36, ALogP 0.77, HBA 9, HBD 1, PSA 111.53, QED 0.7
Compound (SMILES): CCOC(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: QGOAHVCCBKWAON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.41, ALogP 1.55, HBA 9, HBD 1, PSA 111.53, QED 0.69
Compound (SMILES): CCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: NURFQAXKIXSLRE-AAEUAGOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydrase stopped flow assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.59, ALogP 1.62, HBA 9, HBD 1, PSA 166.98, QED 0.3
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2cccnc2)ncn1
InChIKey: ZAJZFBGLQXRCPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 318.34, ALogP 1.78, HBA 8, HBD 2, PSA 106.91, QED 0.59
Compound (SMILES): CC(C)[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: HHUWJVYTBKEMON-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.43, ALogP 3.72, HBA 7, HBD 2, PSA 94.02, QED 0.55
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C(C)(C)C)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)o1
InChIKey: DZKIPUFYJMXAMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-552122 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 574.27, ALogP 7.31, HBA 8, HBD 0, PSA 95.66, QED 0.22
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: MTUNOSRERUFMFB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.44, ALogP 2.9, HBA 6, HBD 2, PSA 97.97, QED 0.76
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(N[C@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): CCCN(CC)C(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: PHAZDIDRFRDJGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.48, ALogP 1.85, HBA 8, HBD 1, PSA 105.54, QED 0.68
Compound (SMILES): CCN(CCC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: DWPLJUAHYRWOBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.48, ALogP 2.79, HBA 8, HBD 1, PSA 105.54, QED 0.6
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccc(F)cc2)ncn1
InChIKey: NDEINSMNUHKCPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 335.35, ALogP 2.52, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): COc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: DHOIHSCVDFPCPW-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.34, ALogP 2.66, HBA 7, HBD 3, PSA 100.64, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccnc(N(C)c3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: XWOIYAXPTUFYIP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 360.46, ALogP 2.93, HBA 6, HBD 1, PSA 89.18, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(NC(C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KJMALBRUCRDMTE-JTQLQIEISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.35, ALogP 2.83, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): CC(C)Nc1cc(-c2c(N)nn3cccnc23)ncn1
InChIKey: FORJSACMWZCLAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 269.31, ALogP 1.59, HBA 7, HBD 2, PSA 94.02, QED 0.75
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccc(Cl)cc2)ncn1
InChIKey: DOIVHRUKMVCXKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.8, ALogP 3.03, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Clc1cccc(-c2ccc(N3CCCCCC3)nc2)c1Cl
InChIKey: KHQKIQMQYBEYJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.25, ALogP 5.44, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CCN(C(=O)OCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: WMNLMYBKRKWSIH-ONGXEEELSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydrase stopped flow assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.54, ALogP 1.06, HBA 10, HBD 1, PSA 176.21, QED 0.33