lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3sc(N)nc3C)CC2C(=O)NO)cc1
InChIKey: HWRVCRDVLWYPOY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.57, ALogP -0.39, HBA 10, HBD 3, PSA 172.23, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)C(C(=O)NO)C2)cc1
InChIKey: VUANPBMJTLCNSC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.54, ALogP 0.27, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): CCCN(c1ncccc1NCC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CPLJMDKUVKHJLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-ZPOFDXGNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 2331 nM (pChEMBL 5.630000114440918)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: BWFUDYUEKKDPNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 546.72, ALogP 4.29, HBA 6, HBD 3, PSA 99.84, QED 0.41
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: RYVGFQYOLRHQKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 560.75, ALogP 4.68, HBA 6, HBD 3, PSA 99.84, QED 0.4
Compound (SMILES): CCCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: LUFPANDAJTYMAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 560.75, ALogP 4.68, HBA 6, HBD 3, PSA 99.84, QED 0.37
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: BUYBIVUAJHJDTC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 Y181C reverse transcriptase using dTTP as substrate
Measurement: Ki = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JHLMUSUWOQINSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 484.63, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.45
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C=O
InChIKey: FAFCWIZUCJNALJ-UAGQMJEPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L from human kidney
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.47, ALogP 0.98, HBA 5, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): O=C(O)CCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: OYQOWKWBEOPZQB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.43, ALogP 3.74, HBA 6, HBD 2, PSA 109.06, QED 0.45
Compound (SMILES): COCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: ZCKQZNBYPKNEJN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 3.52, HBA 6, HBD 1, PSA 80.99, QED 0.51
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1
InChIKey: JZVKMPJMTAXOBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor delta-GAL4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 458.57, ALogP 6.11, HBA 3, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)CC2C(=O)NO)cc1
InChIKey: QKXUIPRJJWLPIY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 449.49, ALogP 0.48, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](O)C(C)C)CC2C(=O)NO)cc1
InChIKey: CAPSVCHNNRHIDK-LOACHALJSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.47, ALogP -0.58, HBA 7, HBD 3, PSA 136.48, QED 0.42
Compound (SMILES): CCC(C)(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: RVKNVPBLJVAPAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.42
Compound (SMILES): CN(c1ncccc1NC1(C)CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: FCPCXQILQCXUHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 496.64, ALogP 3.64, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding constant for DDR2 kinase domain
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: KNRHBEZSQPGTIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 582.78, ALogP 3.42, HBA 7, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): Cc1cccc2c1CCNC2=O
InChIKey: RLLZPXDJYADIEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): C1CCC(CCCN2C3=NC[C@H](C4CCCCC4)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: KNEUVEGJEZODLS-JWQCQUIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 399.67, ALogP 6.23, HBA 3, HBD 0, PSA 18.84, QED 0.53
Compound (SMILES): CN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: LBKLPWXCROFAEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 P236L reverse transcriptase using dTTP as substrate
Measurement: Ki = 2759 nM (pChEMBL 5.559999942779541)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): c1ccc2sc(CO[C@@H]3CN4CCC3CC4)cc2c1
InChIKey: GFYPTKLMKVKMDV-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 273.4, ALogP 3.51, HBA 3, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: PSNOTDXLJIXMTC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type Platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 576.74, ALogP 5.28, HBA 8, HBD 1, PSA 92.29, QED 0.33
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: JGKDWWQATLKFHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 614.79, ALogP 3.95, HBA 7, HBD 3, PSA 116.91, QED 0.33
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ICKUJJYNBDMZDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 Y181C reverse transcriptase using dTTP as substrate
Measurement: Ki = 2547 nM (pChEMBL 5.590000152587891)
Descriptors: MW 578.74, ALogP 4.82, HBA 6, HBD 3, PSA 99.84, QED 0.36
Compound (SMILES): c1ccc2sc(CCC3CN4CCC3CC4)cc2c1
InChIKey: MBQTZDNDJHEQDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 271.43, ALogP 4.18, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccccc1
InChIKey: KSQAOYHTDJHQEM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: The compound was tested for binding affinity against Tachykinin receptor 2 from human expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.49, ALogP 4.34, HBA 3, HBD 1, PSA 48.57, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: SJJAJPMVTRAZSX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.53, ALogP 1.13, HBA 6, HBD 2, PSA 119.49, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 F172A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: XNOMYGHOMCIMHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 530.67, ALogP 4.42, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CC(C)Nc1ccc(Cl)nc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CKPSYBQZPWXRMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 519.07, ALogP 4.15, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): CC(C)Nc1ccnnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JJUAIEVIRYJTOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 485.61, ALogP 2.89, HBA 7, HBD 3, PSA 123.32, QED 0.47
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cnnc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: SQUPSEKHAYZJTP-FQLXRVMXSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q64326
Assay: In vitro cAMP accumulation in Y1 cells transfected with mouse Melanocortin 2 receptor (mMC2R)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): NC(=O)c1cccc(Br)c1
InChIKey: ODJFDWIECLJWSR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 200.04, ALogP 1.55, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: VMXXHKARGFATOU-AKYFKCFRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound tested for the inhibition of human isoleucyl-tRNA synthetase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 577.68, ALogP 2.52, HBA 11, HBD 4, PSA 170.3, QED 0.27
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3ccc(OCCOCCOCCO)cc3[nH]2)CC1
InChIKey: MAHKICLCUFADJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 539.68, ALogP 3.53, HBA 8, HBD 3, PSA 112.18, QED 0.27
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: QRJUFNKCBDLAKR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type Platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 564.69, ALogP 3.88, HBA 9, HBD 1, PSA 101.52, QED 0.37
Compound (SMILES): O=C(O)CCCc1nc2[nH]cnc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: VNYSEWPMOHKCQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.77, ALogP 2.73, HBA 6, HBD 2, PSA 109.06, QED 0.57
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: PCHYMTHJLQQDLT-NKKHJSFDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: PCHYMTHJLQQDLT-YMOPEUHTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: FUNOATJOTYEZJZ-OMQSBVIBSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of human Leucyl-tRNA synthetase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 513.64, ALogP 0.84, HBA 10, HBD 4, PSA 161.07, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PKHOEKKVDQTOOR-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DNGGPLKVDUPXFN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 449.49, ALogP 1.21, HBA 7, HBD 2, PSA 125.48, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2C(=O)NO)cc1
InChIKey: XVZWTHXPJUVJAU-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 474.52, ALogP -0.13, HBA 9, HBD 2, PSA 159.35, QED 0.43
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: VNNNWWNREQUYDU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type Platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 548.69, ALogP 4.64, HBA 8, HBD 1, PSA 92.29, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: MVQUQGLRQPMJPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 500.43, ALogP 5.18, HBA 7, HBD 1, PSA 73.65, QED 0.43
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C
InChIKey: VCRKDNXOGDJUAN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type Platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 576.74, ALogP 5.42, HBA 8, HBD 1, PSA 92.29, QED 0.32
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: VUYSXYHJEIPUTG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit by 50% the specific binding of [3H]pentagastrin to Cholecystokinin type B receptor in rabbit gastric gland
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.86, ALogP 2.86, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2C(=O)NO)cc1
InChIKey: COEWKMGFIMMVCE-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474.56, ALogP 2.2, HBA 8, HBD 2, PSA 112.07, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: WQWMOIIWRWXUJY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.47, ALogP 0.81, HBA 7, HBD 2, PSA 125.48, QED 0.55
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3cccc(OC)c3)cs2)[C@H](O)[C@@H]1O
InChIKey: SKMGGGPZQRRMTG-DPLAEZHRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound tested for the inhibition of human isoleucyl-tRNA synthetase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 515.61, ALogP 0.73, HBA 11, HBD 4, PSA 170.3, QED 0.35
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: COZGZMCLUAHPHG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit by 50% the specific binding of [3H]pentagastrin to CCK-B in rabbit gastric gland
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: KAQJBAYMYGDBBQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit by 50% the specific binding of [3H]pentagastrin to Cholecystokinin type B receptor in rabbit gastric gland
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.93, ALogP 2.99, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: CRPDTHYTIJXWLZ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.49, ALogP 0.78, HBA 7, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: GQTLZKYIRBHVJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit by 50% the specific binding of [3H]pentagastrin to Cholecystokinin type B receptor in rabbit gastric gland
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.98, ALogP 4.03, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: QMWNPOPSMQKQAL-WJIOLOIHSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound tested for the inhibition of human isoleucyl-tRNA synthetase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.64, ALogP 0.84, HBA 10, HBD 4, PSA 161.07, QED 0.34
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C
InChIKey: SNGNZNPCCSZZBJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type Platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 543.67, ALogP 4.51, HBA 8, HBD 1, PSA 106.85, QED 0.41
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3OC)cs2)[C@H](O)[C@@H]1O
InChIKey: XSRXZXOKBZFCHB-DPLAEZHRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound tested for the inhibition of human isoleucyl-tRNA synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.61, ALogP 0.73, HBA 11, HBD 4, PSA 170.3, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: GBXKXGBYXJYVMO-OUJGAGHGSA-N
Target: Alanine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49588
Assay: Compound tested for the inhibition of Escherichia coli Alanine-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.6, ALogP 0.92, HBA 10, HBD 4, PSA 161.07, QED 0.32
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: LMKMUVLPGIGOSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 529.6, ALogP 4.81, HBA 8, HBD 1, PSA 98.28, QED 0.31
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: WCSWTYSYHRBWDT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type Platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 543.67, ALogP 4.36, HBA 8, HBD 1, PSA 106.85, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2C(=O)NO)cc1
InChIKey: INSQINPAEQOIQL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 409.42, ALogP 0.31, HBA 7, HBD 2, PSA 129.39, QED 0.54
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(OC)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: WNORCWSRNMBRBU-DPLAEZHRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound tested for the inhibition of human isoleucyl-tRNA synthetase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.61, ALogP 0.73, HBA 11, HBD 4, PSA 170.3, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: KBEZFKLSXCLVNT-JZLHEVAFSA-N
Target: Alanine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49588
Assay: Compound tested for the inhibition of Escherichia coli Alanine-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.5, ALogP -0.3, HBA 10, HBD 4, PSA 161.07, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2C(=O)NO)cc1
InChIKey: FGCFPKFVQOUMFJ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 27680 nM (pChEMBL 4.559999942779541)
Descriptors: MW 420.45, ALogP 0.11, HBA 7, HBD 2, PSA 129.14, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: XSGJDCITTFQFMZ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.46, ALogP 0.72, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: GOLRDGXHDIYHCN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.48, ALogP 1.08, HBA 6, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: RYRSPABEKSPRKC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.44, ALogP -1.16, HBA 7, HBD 2, PSA 133.32, QED 0.48
Compound (SMILES): O=c1[nH]c(=O)c2ccccc2[nH]1
InChIKey: SDQJTWBNWQABLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 preincubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 162.15, ALogP 0.22, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): Oc1nncc2ccccc12
InChIKey: IJAPPYDYQCXOEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 146.15, ALogP 1.34, HBA 3, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: IAENNQHKVZEBQT-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.5, ALogP 0.98, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc4cc(OC)ccc4c3)cs2)[C@H](O)[C@@H]1O
InChIKey: WCVCPXUETPTILF-LFBGXFJISA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound tested for the inhibition of human isoleucyl-tRNA synthetase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 565.67, ALogP 1.88, HBA 11, HBD 4, PSA 170.3, QED 0.28
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: WAXQESJXPPKIIV-BCDOYYGVSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound tested for the inhibition of human isoleucyl-tRNA synthetase
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 605.74, ALogP 2.63, HBA 11, HBD 4, PSA 170.3, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DOQXGQVRPIRXJG-KAYWLYCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (MC3R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 596.15, ALogP 2.8, HBA 6, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(O)cc3)nc12
InChIKey: NIPIEXNSQBQPML-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 252.27, ALogP 3.02, HBA 4, HBD 2, PSA 66.24, QED 0.7
Compound (SMILES): Oc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: KZLPIRPQDKFMRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 254.25, ALogP 2.41, HBA 5, HBD 3, PSA 86.47, QED 0.62
Compound (SMILES): O=C1NCCc2c(OCCCCN3CCCCC3)cccc21
InChIKey: RVOUDNBEIXGHJY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human FLAG-tagged TRPM2 expressed in HEK293 cells assessed as reduction in H2O2-induced intracellular calcium flux pretreated for 30 secs followed by H2O2 addition measured for 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.42, ALogP 2.62, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2C(=O)NO)cc1
InChIKey: PQRKDBIFJONDMB-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.47, ALogP -0.67, HBA 7, HBD 2, PSA 128.72, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2C(=O)NO)cc1
InChIKey: CCVGKLVIMFBNBM-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 2694 nM (pChEMBL 5.570000171661377)
Descriptors: MW 440.52, ALogP 0.87, HBA 6, HBD 2, PSA 119.49, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(C)CC3)CC2C(=O)NO)cc1
InChIKey: VPTHOUBPDJAAER-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.51, ALogP -0.76, HBA 7, HBD 2, PSA 122.73, QED 0.47
Compound (SMILES): CCCN(CC1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: PNVLBMRGQMDPBJ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 454.55, ALogP 1.12, HBA 6, HBD 2, PSA 119.49, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3cccc(OC)c3)CC2C(=O)NO)cc1
InChIKey: GUHYZHHGWPARCR-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.5, ALogP 1.12, HBA 7, HBD 3, PSA 137.51, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DYVJPNSKJGHBKT-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 462.53, ALogP 0.83, HBA 6, HBD 3, PSA 128.28, QED 0.41
Compound (SMILES): Nc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: FNYTYXJFOSRUTI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 253.26, ALogP 2.29, HBA 5, HBD 3, PSA 92.26, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(/C(S)=N/Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DEZZFUOGAFLCST-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.57, ALogP 1.36, HBA 6, HBD 3, PSA 111.54, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DOIKBNWTWCOTKR-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 448.5, ALogP 0.79, HBA 6, HBD 3, PSA 128.28, QED 0.44
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JPPXHAWRFGQVOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 516.64, ALogP 4.02, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)c2ccccc21
InChIKey: AYRYPORYMTYECQ-VSGBNLITSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 607.18, ALogP 3.42, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VGBVAARMQYYITG-DESRROFGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1623.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: YGXMCNARAMUPPX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 357.39, ALogP -0.58, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: QYFKTMNLZHLRIH-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 445.49, ALogP 0.44, HBA 8, HBD 2, PSA 134.71, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: BIRNJUNFRITRFT-PFSKNGSLSA-N
Target: Alanine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49588
Assay: Compound tested for the inhibition of Escherichia coli Alanine-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.58, ALogP 0.72, HBA 10, HBD 4, PSA 161.07, QED 0.4
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: HQDKXYMJSZOIDN-CZIOMAOESA-N
Target: Alanine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49588
Assay: Compound tested for the inhibition of Escherichia coli Alanine-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.57, ALogP -0.36, HBA 11, HBD 5, PSA 189.75, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccnc3)CC2C(=O)NO)cc1
InChIKey: JDOCJRYXQAWUOO-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.47, ALogP 0.61, HBA 8, HBD 2, PSA 138.37, QED 0.48
Compound (SMILES): CC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: RJHSJRODVBTGKT-ZHCJQAHYSA-N
Target: Alanine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49588
Assay: Compound tested for the inhibition of Escherichia coli Alanine-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 0.33, HBA 10, HBD 4, PSA 161.07, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCNCc2coc(-c3ccc4ccccc4c3)n2)CC1
InChIKey: XISSXEYXFUJWDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 442.56, ALogP 4.42, HBA 6, HBD 1, PSA 53.77, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: PIOYUCHHZSNPQY-NDEPHWFRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 702.32, ALogP 4.49, HBA 7, HBD 0, PSA 110.78, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: JERVARGQNLUPFY-MHZLTWQESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 674.26, ALogP 3.71, HBA 7, HBD 0, PSA 110.78, QED 0.36
Compound (SMILES): CC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: YQAKIVVLZWIJRY-MHZLTWQESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.24, ALogP 3.1, HBA 6, HBD 0, PSA 101.55, QED 0.39
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCNCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: XECNSIFQPWQYCT-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 602.2, ALogP 2.85, HBA 6, HBD 1, PSA 93.27, QED 0.45
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: FFOFQXPKMMXUCQ-TUXUZCGSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 539.12, ALogP 4.4, HBA 4, HBD 0, PSA 64.17, QED 0.47
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(Oc2ccccc2)c1
InChIKey: OGWSIWIZDTYFFO-QZPVIKGESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 511.58, ALogP 5.34, HBA 8, HBD 4, PSA 121.58, QED 0.11
Compound (SMILES): CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: PNFMZAHWOASGJC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Ability to convert [3H]cortisol to the tritium labeled cortisone in the presence of human 11 beta hydroxysteroid dehydrogenase type 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.94, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CCCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: XYLTVWHSEAYDPG-NDEPHWFRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.28, ALogP 3.97, HBA 6, HBD 0, PSA 84.48, QED 0.35
Compound (SMILES): Cc1nc(CCCCCOC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: VAQJZQNQAXFGQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.84, ALogP 4.26, HBA 5, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccccc3)nc12
InChIKey: WLZJEOODSSBWMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): Cc1nc2cccc(CCCNC(=O)C3CC3)c2o1
InChIKey: PCMHFEOUQIISFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49287
Assay: Agonist activity for its ability to inhibit forskolin-stimulated cAMP accumulation against MT receptor
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 258.32, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: JCCRVIZMNYULMQ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 3245 nM (pChEMBL 5.489999771118164)
Descriptors: MW 456.57, ALogP 1.51, HBA 6, HBD 2, PSA 119.49, QED 0.33