lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCc1ccccc1Cl)c1cccc(=O)[nH]1
InChIKey: GBDUKEUKPOMNDD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 263.68, ALogP 2.39, HBA 3, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1
InChIKey: KDNJRZZOPLBLFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.86, ALogP 3.28, HBA 4, HBD 2, PSA 55.41, QED 0.78
Compound (SMILES): O=C(OCc1cccc(Cl)c1)c1cccc(=O)[nH]1
InChIKey: MBMOJYHUZVXHPP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.68, ALogP 2.39, HBA 3, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): CCOc1ccc(OCC)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: XPASKBKRVYRRKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 424.36, ALogP 4.17, HBA 4, HBD 2, PSA 55.41, QED 0.62
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)c1cccc(=O)[nH]1
InChIKey: MEULEAFJINXPTC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 263.68, ALogP 2.39, HBA 3, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): O=C(OCc1ccccc1Br)c1cccc(=O)[nH]1
InChIKey: XRTFXZGCGQXDQP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 308.13, ALogP 2.49, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): CCOc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: MJRKVMJMSUHOAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.29, ALogP 4.05, HBA 3, HBD 2, PSA 46.18, QED 0.7
Compound (SMILES): O=C(OCc1cccc(Br)c1)c1cccc(=O)[nH]1
InChIKey: BNQIAXFYQJNTFD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.13, ALogP 2.49, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIKey: ALLWDYBEXBKRLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.85, ALogP 3.42, HBA 4, HBD 2, PSA 55.41, QED 0.76
Compound (SMILES): CCOc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIKey: SZFTVMMXACFMSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.88, ALogP 3.81, HBA 4, HBD 2, PSA 55.41, QED 0.71
Compound (SMILES): O=C(OC/C=C/c1ccccc1)c1cccc(=O)[nH]1
InChIKey: PQCTVEFWWXYXGC-VMPITWQZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.27, ALogP 2.25, HBA 3, HBD 1, PSA 59.16, QED 0.85
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)c1cccc(=O)[nH]1
InChIKey: FBXFLSBLYSCCKI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 265.27, ALogP 2.75, HBA 3, HBD 1, PSA 59.16, QED 0.57
Compound (SMILES): O=C(OCc1cccc(-c2ccccc2)c1)c1cccc(=O)[nH]1
InChIKey: KBHIXHPPONXJSH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 305.33, ALogP 3.4, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): CCOc1c(Cl)cc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
InChIKey: WFGBGZAXGDXPNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.19, ALogP 5.22, HBA 3, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)c1cccc(=O)[nH]1
InChIKey: BQQDHHXBQHXQLE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 321.33, ALogP 3.52, HBA 4, HBD 1, PSA 68.39, QED 0.73
Compound (SMILES): O=C(Oc1cccs1)c1cccc(=O)[nH]1
InChIKey: YQZDMSWWISKFJU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 221.24, ALogP 1.66, HBA 4, HBD 1, PSA 59.16, QED 0.78
Compound (SMILES): O=C(Oc1ccsc1)c1cccc(=O)[nH]1
InChIKey: NZJFWCGEQFWBKH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 221.24, ALogP 1.66, HBA 4, HBD 1, PSA 59.16, QED 0.78
Compound (SMILES): O=C(Oc1ccco1)c1cccc(=O)[nH]1
InChIKey: IGVYCJWEGFBBOJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 205.17, ALogP 1.19, HBA 4, HBD 1, PSA 72.3, QED 0.75
Compound (SMILES): CCCCCOC(=O)c1cccc(=O)[nH]1
InChIKey: WIZJUQTZYUHMJA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 209.24, ALogP 1.72, HBA 3, HBD 1, PSA 59.16, QED 0.59
Compound (SMILES): O=C(OC1CCCCC1)c1cccc(S)n1
InChIKey: FHNKYBYJCSINOT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 237.32, ALogP 2.86, HBA 4, HBD 1, PSA 39.19, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(S)n1
InChIKey: VZXSYHPSVIVBDS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 245.3, ALogP 2.73, HBA 4, HBD 1, PSA 39.19, QED 0.67
Compound (SMILES): O=C(OCCCc1ccccc1)c1cccc(S)n1
InChIKey: KVPPTQZVYDXFBC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 3.16, HBA 4, HBD 1, PSA 39.19, QED 0.52
Compound (SMILES): Cc1cccc(COC(=O)c2cccc(S)n2)c1
InChIKey: ZISWMICBHCDCHP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.33, ALogP 3.04, HBA 4, HBD 1, PSA 39.19, QED 0.68
Compound (SMILES): Cc1ccc(COC(=O)c2cccc(S)n2)cc1
InChIKey: XPTXINZCVRFJFR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 259.33, ALogP 3.04, HBA 4, HBD 1, PSA 39.19, QED 0.68
Compound (SMILES): COc1cccc(COC(=O)c2cccc(S)n2)c1
InChIKey: QHNITERHCRUTKV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 275.33, ALogP 2.74, HBA 5, HBD 1, PSA 48.42, QED 0.69
Compound (SMILES): COc1ccc(COC(=O)c2cccc(S)n2)cc1
InChIKey: YSTUWPYBTHJZLL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 275.33, ALogP 2.74, HBA 5, HBD 1, PSA 48.42, QED 0.69
Compound (SMILES): O=C(OCCCCOc1ccccc1)c1cccc(S)n1
InChIKey: JINCVTOAYWQJTI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 303.38, ALogP 3.39, HBA 5, HBD 1, PSA 48.42, QED 0.48
Compound (SMILES): O=C(OCc1c(F)cccc1F)c1cccc(S)n1
InChIKey: KGUKLAHWSIAZLA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 281.28, ALogP 3.01, HBA 4, HBD 1, PSA 39.19, QED 0.69
Compound (SMILES): O=C(OCc1cc(F)ccc1F)c1cccc(S)n1
InChIKey: WZHYWMHDTQCLHR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 281.28, ALogP 3.01, HBA 4, HBD 1, PSA 39.19, QED 0.69
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)c1cccc(S)n1
InChIKey: KPHDNQTWSWMHLI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 281.34, ALogP 3.74, HBA 4, HBD 1, PSA 39.19, QED 0.44
Compound (SMILES): O=C(OCc1cccc(-c2ccccc2)c1)c1cccc(S)n1
InChIKey: KUFQPJWHPFBJRV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 321.4, ALogP 4.39, HBA 4, HBD 1, PSA 39.19, QED 0.57
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)c1cccc(S)n1
InChIKey: HWVLDNSMUHAKFF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 337.4, ALogP 4.52, HBA 5, HBD 1, PSA 48.42, QED 0.55
Compound (SMILES): O=C(Oc1ccsc1)c1cccc(S)n1
InChIKey: JXNVCUFWCAJVAU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 237.31, ALogP 2.65, HBA 5, HBD 1, PSA 39.19, QED 0.64
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@]2(CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: XXSVWIUHNDWFND-NTBNWUQQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Wistar rat brain after 45 mins
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 583.69, ALogP 1.42, HBA 6, HBD 4, PSA 159.06, QED 0.3
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@@]2(CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: XXSVWIUHNDWFND-DRVYDUGISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Wistar rat brain after 45 mins
Measurement: Ki = 2.312 nM (pChEMBL 8.640000343322754)
Descriptors: MW 583.69, ALogP 1.42, HBA 6, HBD 4, PSA 159.06, QED 0.3
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: XIRBKSHTAOQLGM-KKUQBAQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Wistar rat brain after 45 mins
Measurement: Ki = 2.965 nM (pChEMBL 8.529999732971191)
Descriptors: MW 543.62, ALogP 0.54, HBA 6, HBD 5, PSA 167.85, QED 0.25
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: XIRBKSHTAOQLGM-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain after 45 mins
Measurement: Ki = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 543.62, ALogP 0.54, HBA 6, HBD 5, PSA 167.85, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: RDTRHBCZFDCUPW-KWICJJCGSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to complement component C3 in human plasma by isothermal titration calorimetry
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1550.8
Compound (SMILES): C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-AUKWTSKRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD (unknown origin) assessed as biotinylated SRC-1 recruitment after 30 mins by Alpha Screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3ccccc3n2)CC1
InChIKey: DNXFJEMWCGCAHD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.4, ALogP 2.68, HBA 5, HBD 2, PSA 98.66, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2ccc3ccccc3n2)CC1
InChIKey: MFVAHNBRANJYPD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 376.42, ALogP 3.29, HBA 4, HBD 2, PSA 85.77, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2ccc3ccccc3c2)CC1
InChIKey: HIIXCRLGHAWJQP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.43, ALogP 3.89, HBA 3, HBD 2, PSA 72.88, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2nccc3ccccc23)CC1
InChIKey: OPKJXRMAKKHBRC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.42, ALogP 3.29, HBA 4, HBD 2, PSA 85.77, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2nsc3ccccc23)CC1
InChIKey: LBYIJUGEZSYECG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.45, ALogP 3.35, HBA 5, HBD 2, PSA 85.77, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2nc3ccccc3o2)CC1
InChIKey: HVCBSEUMWBLKMK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.38, ALogP 2.88, HBA 5, HBD 2, PSA 98.91, QED 0.74
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2nccc(-c3ccccc3)n2)CC1
InChIKey: ZDRRLWAYQHIQPZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 403.44, ALogP 3.2, HBA 5, HBD 2, PSA 98.66, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3cccc(O)c3n2)CC1
InChIKey: KMBGPNPGHCQSAW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.4, ALogP 2.39, HBA 6, HBD 3, PSA 118.89, QED 0.63
Compound (SMILES): COc1cccc2nc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)cnc12
InChIKey: PERMLVBFBANLBR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.43, ALogP 2.69, HBA 6, HBD 2, PSA 107.89, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FITMHWMLDHYKDY-MHKUTCSCSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of complement C3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1613.85
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3ccc(O)cc3n2)CC1
InChIKey: FLFQCGDJGCNVJG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.4, ALogP 2.39, HBA 6, HBD 3, PSA 118.89, QED 0.63
Compound (SMILES): Nc1ccc2nc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)cnc2c1
InChIKey: BORJQNRTQNIWGQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 392.42, ALogP 2.26, HBA 6, HBD 3, PSA 124.68, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3cc(O)ccc3n2)CC1
InChIKey: YBFBENHWPRGUMU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.4, ALogP 2.39, HBA 6, HBD 3, PSA 118.89, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cnc3ccccc3n2)[C@@H](C)CN1C(=O)Nc1ccccc1C(=O)O
InChIKey: QBHAXVMDZHWGKN-LSDHHAIUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 405.46, ALogP 3.46, HBA 5, HBD 2, PSA 98.66, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cnc3ccccc3n2)C[C@H](C)N1C(=O)Nc1ccccc1C(=O)O
InChIKey: YCTCYHFNHXCILO-GASCZTMLSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 405.46, ALogP 3.46, HBA 5, HBD 2, PSA 98.66, QED 0.69
Compound (SMILES): COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3
InChIKey: AVAQRWVGWWNBIN-CUAUGLLKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 578.61, ALogP 5.01, HBA 10, HBD 4, PSA 136.3, QED 0.26
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCCN(c2cnc3ccccc3n2)CC1
InChIKey: FFSVVDFJASBTMW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 391.43, ALogP 3.07, HBA 5, HBD 2, PSA 98.66, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1NC(=O)C1CCN(c2cnc3ccccc3n2)CC1
InChIKey: ZHFAEWDORQCQTE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.42, ALogP 3.18, HBA 5, HBD 2, PSA 95.42, QED 0.73
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-QSOFNFLRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-AFHBHXEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin) in HEK293T cells
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: NSMABJUGSNPHMN-BHYWQNONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 572.75, ALogP 6.11, HBA 4, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1)NO
InChIKey: GYHDAVSEPKRYGB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.45, ALogP 2.28, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(F)c2)CC1)NO
InChIKey: QJRFEWMMQFRQAY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.44, ALogP 2.42, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(Cl)c2)CC1)NO
InChIKey: CAEWBIZXRBQXKA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 406.89, ALogP 2.93, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cc(C2=CCN(S(=O)(=O)CC(=O)NO)CC2)ccc1-c1ccccc1
InChIKey: OWAPDZZCMRGQHC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 386.47, ALogP 2.59, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CCc1cc(C2=CCN(S(=O)(=O)CC(=O)NO)CC2)ccc1-c1ccccc1
InChIKey: XRBRLEUPIULYDY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 400.5, ALogP 2.84, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(C(F)(F)F)c2)CC1)NO
InChIKey: URSVZCYOMZVHJE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.44, ALogP 3.3, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): Cc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: DRNABTKZDYWZBW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.5, ALogP 2.89, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: AFLLOSXTZXYSAK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.5, ALogP 2.59, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: LMSQNDZFBZDFQV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.53, ALogP 3.15, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): CCOc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: JYHCJUBSWRQINP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 430.53, ALogP 2.99, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COCc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: SKUFTRBSRXIMDB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 430.53, ALogP 2.73, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): Cc1cc(C2=CCN(S(=O)(=O)CC(=O)NO)CC2)ccc1-c1cccc(OC(F)(F)F)c1
InChIKey: GIXYBRZLOBPOLX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 470.47, ALogP 3.48, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): CCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1
InChIKey: DMYSRZBLJSUUJP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.6, ALogP 3.85, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COCCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1
InChIKey: JRIUEEGXFJPYTG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 490.62, ALogP 3.48, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)c1
InChIKey: XMVZJCLXRBLZHB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 476.6, ALogP 2.83, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)n1
InChIKey: YVBOXQAMDNUBQA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.58, ALogP 2.22, HBA 7, HBD 3, PSA 129.06, QED 0.39
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCN)c1
InChIKey: MIINGMFBCOVDAE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 475.61, ALogP 2.79, HBA 6, HBD 3, PSA 121.96, QED 0.4
Compound (SMILES): CNCCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1
InChIKey: SBUWCTGSDDXCCA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 489.64, ALogP 3.05, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCN(C)C)c1
InChIKey: ULYBHGVRJILHNJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 503.67, ALogP 3.4, HBA 6, HBD 2, PSA 99.18, QED 0.4
Compound (SMILES): O=C1NCCc2[nH]c(-c3cccnc3)cc21
InChIKey: LHRRVLYZDXFERR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1
InChIKey: FMVMPEYKBFJPAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 229.24, ALogP 0.34, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: TYNCGTPANDPODX-WAVHTBQISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO assessed as product formation by cell-free assay relative to control
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): Cn1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: KYIYLJLPAAZRRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 227.27, ALogP 1.37, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: RVODROMIHSQWCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 241.29, ALogP 1.86, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): O=C1NCCc2c1cc(-c1ccncc1)n2CCO
InChIKey: LWFINZKGSCYRMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 257.29, ALogP 0.83, HBA 4, HBD 2, PSA 67.15, QED 0.86
Compound (SMILES): CC(CO)NC(=N)c1c(O)nsc1Nc1ccc(Nc2ccccc2)cc1
InChIKey: WHWRHSZXRYNDDO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1 activity
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.48, ALogP 3.63, HBA 7, HBD 6, PSA 113.29, QED 0.27
Compound (SMILES): COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QJVXKWHHAMZTBY-GCPOEHJPSA-N
Target: Ribonuclease HI (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A7Y4
Assay: Inhibition of Escherichia coli recombinant ribonuclease H after 30 mins by FRET quenching assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.37, ALogP -1.11, HBA 9, HBD 5, PSA 138.07, QED 0.4
Compound (SMILES): Nc1nc(N)c2c(OCc3cccc(Cl)c3)cccc2n1
InChIKey: XPEAWFARHPCLQT-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 300.75, ALogP 3.03, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(OCc3cc(F)cc(F)c3)cccc2n1
InChIKey: MDOZVUCGLAHVQR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.28, ALogP 2.65, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Clc1cccc(Cl)c1CON=C1CCN(CCCc2ccccc2)CC1
InChIKey: ZZLQXIOXUISDRP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.34, ALogP 5.59, HBA 3, HBD 0, PSA 24.83, QED 0.57
Compound (SMILES): Nc1nc(N)c2c(COc3cccc(Cl)c3)cccc2n1
InChIKey: KIRSNYVHLHEFJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 300.75, ALogP 3.03, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(COc3ccccc3F)cccc2n1
InChIKey: HTKCHSHRTXOEIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.29, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(COc3ccc(F)cc3F)cccc2n1
InChIKey: UDMADSHXMKHDNN-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 302.28, ALogP 2.65, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1
InChIKey: GYKIQIOWVKCVBP-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9DAR7
Assay: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cells assessed as increase in SMN2 mRNA expression after 18 hrs by RT-PCR analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.45, ALogP 3.22, HBA 6, HBD 2, PSA 90.29, QED 0.71
Compound (SMILES): CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: AHHRDMWAAXCONK-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 482.52, ALogP 5.56, HBA 4, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2ccc(O)cc2)O1
InChIKey: ILSJICRXKSNXIV-UONOGXRCSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 262.3, ALogP 1.95, HBA 4, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: BXNANOICGRISHX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.77, ALogP 4.43, HBA 6, HBD 0, PSA 57.9, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: DJDFKPIUUFKRNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 311.77, ALogP 5.16, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(C#N)cc3)o2)c1
InChIKey: WKHNOPNLWLSUBU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 302.33, ALogP 4.38, HBA 3, HBD 1, PSA 66.03, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)c1
InChIKey: CNFVTGOGEPWRJO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.32, ALogP 5.41, HBA 3, HBD 1, PSA 51.47, QED 0.68
Compound (SMILES): Cc1cccc(N/C(=N/C#N)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: XQWLRVUWANJCSB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.79, ALogP 5.25, HBA 3, HBD 1, PSA 61.32, QED 0.4
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1
InChIKey: VHKBTPQDHDSBSP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.79, ALogP 4.87, HBA 4, HBD 1, PSA 60.7, QED 0.71
Compound (SMILES): CN1CCCc2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)ccc21
InChIKey: JQDQZOXTHDIVIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.85, ALogP 5.23, HBA 3, HBD 1, PSA 45.48, QED 0.69
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: NDSSZZIINCIIEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.76, ALogP 4.56, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCOCC1
InChIKey: HNHRDYWSUVNYTP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.73, ALogP 3.07, HBA 3, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccccc2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: AJMNYVOTXIKAAT-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR1a expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 571.68, ALogP 6.13, HBA 6, HBD 2, PSA 94.06, QED 0.2
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIKey: WKEMJKQOLOHJLZ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.47, ALogP 2.2, HBA 3, HBD 1, PSA 56.41, QED 0.88
Compound (SMILES): C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-VIFPVBQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
InChIKey: WHTVZRBIWZFKQO-AWEZNQCLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-RQWFMOQPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell membranes by scintillation counting method
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-FQEVSTJZSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): S=C(S)N1CCCC1
InChIKey: VSWDORGPIHIGNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): CCc1c(C(=O)OC)cc2c(c1O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O
InChIKey: NFJVYTZFJNVKBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor assessed as rosiglitazone-induced receptor activation by alphascreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.86, ALogP 4.35, HBA 7, HBD 2, PSA 110.13, QED 0.44
Compound (SMILES): COC(=O)c1cc2c(c(O)c1C(C)OC(C)=O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O
InChIKey: MFLXCCWOEBQIHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by scintillation proximity assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.9, ALogP 4.41, HBA 9, HBD 2, PSA 136.43, QED 0.38
Compound (SMILES): COC(=O)c1cc2c(c(O)c1C(C)OC(=O)CO)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O
InChIKey: LMNHPKWXMIGBEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by scintillation proximity assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 528.9, ALogP 3.38, HBA 10, HBD 3, PSA 156.66, QED 0.33
Compound (SMILES): COc1c(Cl)c(C)cc2cc(O)c3c(c12)C(=O)c1cc2c(c(O)c1C3=O)C(C)OC2=O
InChIKey: RSSUHOCYQSARQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by scintillation proximity assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.82, ALogP 4.23, HBA 7, HBD 2, PSA 110.13, QED 0.43
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
InChIKey: METQSPRSQINEEU-HXCATZOESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding Assay: The test was carried out as in 1, with the following modifications: cytosol from androgen receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-testosterone.The results of the binding tests and the ratio of the competition factors CF(PR) and CR(MR) are shown in Table 1, which for comparison also shows receptor binding values of drospirenone as reference substance A.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.5, ALogP 4.31, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChIKey: PWVXXGRKLHYWKM-LJQANCHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 26550.3 nM (pChEMBL 4.579999923706055)
Descriptors: MW 382.53, ALogP 3.82, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): N/N=c1/cc2c(n[nH]1)CCN(C(=O)c1ccccc1)C2
InChIKey: ALAXZYHFVBSJKZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.31, ALogP 0.38, HBA 4, HBD 2, PSA 87.37, QED 0.58
Compound (SMILES): CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: RSEPBGGWRJCQGY-RBRWEJTLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(Cl)c1
InChIKey: DBQMSDVEQUDKDW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 446.29, ALogP 5.05, HBA 4, HBD 3, PSA 95.86, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-HNNXBMFYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14321.7 nM (pChEMBL 4.840000152587891)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8