lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: CAQMZXXSQMJODK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 468.64, ALogP 5.61, HBA 4, HBD 0, PSA 39.68, QED 0.49
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2cccc3[nH]ccc23)CC1
InChIKey: RYDKSVOIYJIUMD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 492.67, ALogP 6.47, HBA 3, HBD 1, PSA 42.58, QED 0.35
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: LXIQLCKAIYEIEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.66, ALogP 5.39, HBA 5, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): COc1ccc(N2CCNCC2)cc1
InChIKey: MRDGZSKYFPGAKP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: BAEJBRCYKACTAA-WGUOAFTMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at mouse kappa opioid receptor-1 expressed in CHO cell membranes assessed as inhibition of U50,488H-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.5, ALogP 2.87, HBA 7, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KFQMAIZBNWWGPO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.67, ALogP 6, HBA 4, HBD 0, PSA 39.68, QED 0.45
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChIKey: AKJHMTWEGVYYSE-DRYRGIGMSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as disruption of ROH-sRBP-TTR protein interaction after 2 hr by TR-FRET assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 391.56, ALogP 6.86, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: OLZHFFKRBCZHHT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: 5-lipoxygenase Inhibitory activity was measured by enzyme immunoassay using human whole blood stimulated with calcium ionophore (A23187) and LTB4 (leukotriene B4)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.28, ALogP 2.72, HBA 4, HBD 2, PSA 88.93, QED 0.52
Compound (SMILES): C[N+]1(C)C2CCC1CC1(C2)OC(=O)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JZSYDTXBIMSNGM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic receptor (M3) in Rat Submaxillary Gland
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 364.46, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2
InChIKey: BIHUYFMOJNBLCA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of dihydrofolate reductase of Neisseria gonorrhoeae
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 284.36, ALogP 2.25, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc2c1OCO2
InChIKey: KUCXTHHJKATBCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 288.31, ALogP 1.36, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2
InChIKey: DCRSGBFAFLZIKI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: In vitro inhibition of dihydrofolate reductase of Plasmodium berghei
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 298.39, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2
InChIKey: TYRPKYSOJTWTJG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: In vitro inhibition of dihydrofolate reductase of Plasmodium berghei
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.36, ALogP 2.12, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): Cc1nc(-c2ccncc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: IFESUQBEIVOUSO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.75, ALogP 6.45, HBA 6, HBD 0, PSA 65.46, QED 0.27
Compound (SMILES): Cc1nc(-c2ccccc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: NZFYIDWRHCRROY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 559.76, ALogP 7.06, HBA 5, HBD 0, PSA 52.57, QED 0.25
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2ccccc2)CC1
InChIKey: FMYPVSDFWPESIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 453.63, ALogP 5.98, HBA 3, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): CCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: RDVWHSCDZBZWKT-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 564.78, ALogP 5.99, HBA 7, HBD 3, PSA 104.21, QED 0.15
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: ZWPAONRBGWEHFB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 467.66, ALogP 6.29, HBA 3, HBD 0, PSA 26.79, QED 0.44
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(Br)cc3)CC2)CC1
InChIKey: UWYRPZAYLGOTBK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.48, ALogP 5.64, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2
InChIKey: YNVPABOAOPXBNC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: In vitro inhibition of dihydrofolate reductase of Plasmodium berghei
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.42, ALogP 2.9, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC
InChIKey: JBPOEAXDLNNAQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 310.4, ALogP 2.7, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: VSESKFNACWACPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 312.42, ALogP 2.92, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NMLUOJBSAYAYEM-QALMDFCDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor kappa 1 using [3H]- U-69,593 as radioligand
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 368.48, ALogP 3.82, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-QVRQZEMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor kappa 1 using [3H]- U-69,593 as radioligand
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: SSFSCIRMLOMJJF-UXBLZVDNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as fluorescence of resorufin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: WXPAWDMWSJYTRJ-RUDMXATFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.33, ALogP 3.75, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)cc3)cs2)cc1
InChIKey: VAECPRPRNRFWCH-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 588.73, ALogP 5.6, HBA 7, HBD 3, PSA 104.21, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccccn3)cs2)cc1
InChIKey: OPZGSCRXDKKBJQ-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 557.7, ALogP 4.93, HBA 8, HBD 3, PSA 117.1, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: BUWGPRARTGCDQE-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.7, ALogP 4.93, HBA 8, HBD 3, PSA 117.1, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc4ncccc4c3)cs2)cc1
InChIKey: ULQMQENCVAWTGX-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 607.76, ALogP 6.09, HBA 8, HBD 3, PSA 117.1, QED 0.15
Compound (SMILES): C/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SEHOBMVXPBLACF-DIZYNNQWSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 3258 nM (pChEMBL 5.489999771118164)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: HSXQLHRZQNXUMP-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 572.71, ALogP 5.24, HBA 8, HBD 4, PSA 124.44, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(-c2csc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1
InChIKey: HOQQTCAAVAEYCQ-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.82, ALogP 6.84, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCCC3CCCC3)cs2)cc1
InChIKey: BPQOOUVCSNMRHV-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 590.81, ALogP 6.38, HBA 7, HBD 3, PSA 104.21, QED 0.15
Compound (SMILES): CCCCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: FKDJBADMHRTTEX-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 592.83, ALogP 6.77, HBA 7, HBD 3, PSA 104.21, QED 0.12
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibitory activity against COMT in rat brain
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 305.29, ALogP 1.78, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: GFBRQRSYEDUWJZ-XIFFEERXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 606.77, ALogP 6.69, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc4ccccc4c3)cs2)cc1
InChIKey: ADOUHIKUSVYGDB-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 620.8, ALogP 6.62, HBA 7, HBD 3, PSA 104.21, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1
InChIKey: KNIUEVGRHZOFBO-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 584.77, ALogP 5.66, HBA 7, HBD 3, PSA 104.21, QED 0.15
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: NAVAGRCBXRSPTH-QNDCKANFSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor AMPA 3 in HK293 cells using [3H]AMPA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): [O-][S@+](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccccc1
InChIKey: VWIWOPFCNLLGBQ-MUUNZHRXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Tested for inhibition of binding of [3H]senktide to Tachykinin receptor 3 in guinea pig cerebral cortex membranes
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.52, ALogP 3.48, HBA 3, HBD 2, PSA 62.32, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-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 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccccc2)CC1
InChIKey: JXPFVJLJUKGXQP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace D1 selective radioligand [3H]-SCH- 23390 in bovine striatal membrane preparations was determined
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): N#CC(C#N)=Cc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]1
InChIKey: HEBQIUNCEBCMFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from the cloned human Dopamine receptor D2S stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KXVTWKUIWACPEZ-RITPCOANSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 189.21, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Cc2nc(Cc3ccc4ccccc4c3)cs2)cc1
InChIKey: WXNBPORPPAPHMU-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 634.83, ALogP 6.54, HBA 7, HBD 3, PSA 104.21, QED 0.12
Compound (SMILES): CCCCCCCCc1csc(Cc2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: QABNYJAOJSVFTR-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 606.86, ALogP 6.7, HBA 7, HBD 3, PSA 104.21, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1
InChIKey: YKAVVIHZGFUKAP-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 613.76, ALogP 5.5, HBA 8, HBD 4, PSA 133.31, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: PVFRBOLJUSQATI-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 596.73, ALogP 6.28, HBA 8, HBD 3, PSA 117.35, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc4ccccc4s3)cs2)cc1
InChIKey: NBFWPPOLIJRMER-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 612.8, ALogP 6.75, HBA 8, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): N#CC(C#N)=Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: FASYQPOSAUOTDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from the cloned human Dopamine receptor D2S stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): CC(=O)NCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: PFUQHECIXMHSSX-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 607.8, ALogP 4.72, HBA 8, HBD 4, PSA 133.31, QED 0.14
Compound (SMILES): N#CC(C#N)=Cc1ccc(CN2CCN(c3ccccc3)CC2)[nH]1
InChIKey: FMWVLGRDWGHGJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from the cloned human Dopamine receptor D2S stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: NYBZRUOSBRYIDG-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 379.24, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): C=CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APFSBOCBNKHACW-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: compound was tested for binding affinity against human Ionotropic glutamate receptor ionotropic kainate 2 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 187.19, ALogP 0.07, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N#CC(C#N)=Cc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c[nH]1
InChIKey: LGXAESURRIWEJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from the cloned human Dopamine receptor D2S stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to human LXRalpha
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: SUEMEPLCFVXWCH-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.4, ALogP 4.22, HBA 3, HBD 1, PSA 38.96, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC)c4c21)C(=O)NC3
InChIKey: SBFVKANENMMCOE-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.45, ALogP 5.19, HBA 3, HBD 1, PSA 38.96, QED 0.46
Compound (SMILES): Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
InChIKey: FJFCVNFWRHPKPL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity towards cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.67, ALogP 4.91, HBA 4, HBD 2, PSA 76.36, QED 0.44
Compound (SMILES): CC(=O)NCCCCCCNC(C)=O
InChIKey: BNQSTAOJRULKNX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.28, ALogP 0.82, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N(C)CCOCOCCOC)Cc2ccccc2)OC1=O
InChIKey: JZRFAIHFMIECQR-AJISXOSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 742.91, ALogP 2.44, HBA 10, HBD 4, PSA 184.65, QED 0.1
Compound (SMILES): CCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: BKBDKDBPUAZQBT-SFYZADRCSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 217.26, ALogP 1.07, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1CC(O)CO
InChIKey: ORVBHEPUEWLODK-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.42, ALogP 3.03, HBA 4, HBD 4, PSA 90.28, QED 0.38
Compound (SMILES): CN1Cc2c(c3c4ccccc4n(C)c3c3c2c2ccccc2n3CCC#N)C1=O
InChIKey: ONNADZZVJAPZJC-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 4.94, HBA 4, HBD 0, PSA 53.96, QED 0.43
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: YLDKSXXXIVZVJZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: In vitro for inhibitory activity against cGMP-dependent protein kinase from bovine lung (G-kinase)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.37, ALogP 4.21, HBA 2, HBD 2, PSA 49.82, QED 0.44
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CC(F)F)c4c21)CNC3=O
InChIKey: SEAHSSUYMJWMKY-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 389.4, ALogP 4.95, HBA 3, HBD 1, PSA 38.96, QED 0.46
Compound (SMILES): N#CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: OYIIOLJNSPALSW-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.41, ALogP 4.59, HBA 3, HBD 2, PSA 73.61, QED 0.48
Compound (SMILES): CCn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: YTQNBLLXFMVGGN-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.46, ALogP 5.08, HBA 4, HBD 1, PSA 62.75, QED 0.47
Compound (SMILES): O=C(O)CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: VSIOBOPKCYGOGD-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.41, ALogP 4.15, HBA 3, HBD 3, PSA 87.12, QED 0.44
Compound (SMILES): CN(C)C1CCC2(C)CC1(CO)Cc1ccc(O)cc12
InChIKey: DYPNTTBEDJXBAY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 275.39, ALogP 2.3, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cnc4ccccc4c3)cs2)cc1
InChIKey: DKIKWFPJWNCAOP-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 607.76, ALogP 6.09, HBA 8, HBD 3, PSA 117.1, QED 0.15
Compound (SMILES): CCCn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: JWKXCNVBQKKSDL-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.45, ALogP 5.09, HBA 3, HBD 1, PSA 38.96, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1
InChIKey: YZPXOMNTFQTKSD-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 595.75, ALogP 6.02, HBA 7, HBD 4, PSA 120, QED 0.14
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)ccc32)n1
InChIKey: IPHNEZRFSKFAMO-XIFFEERXSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 633.88, ALogP 6.8, HBA 8, HBD 3, PSA 107.45, QED 0.11
Compound (SMILES): CCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: GDWAEOPDOGIQAU-TZIWHRDSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.64, ALogP 5.06, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CO/N=C1/CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: RUILUWMFIHGOHD-NKFKGCMQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.53, ALogP 3.29, HBA 6, HBD 2, PSA 114.29, QED 0.6
Compound (SMILES): COCCOC(=O)N(C)C1CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: RMIHUCKIXBQQLS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 534.63, ALogP 3.37, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): Nc1nccc2c1CCCC2
InChIKey: BYRNCZBYTWGXGK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 148.21, ALogP 1.54, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N4CCOC4=O)C3)cc2)cc1
InChIKey: HVGJVSYGPSRPHL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.56, ALogP 3.1, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: IKZOIIFNGBJACQ-FYYLOGMGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.7, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.21
Compound (SMILES): COC[C@]12Cc3ccc(O)cc3[C@](C)(CCc3nnnn31)C2
InChIKey: KHRGJUMOPONGBN-HZPDHXFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 1.57, HBA 6, HBD 1, PSA 73.06, QED 0.91
Compound (SMILES): COC[C@]12Cc3ccc(O)cc3[C@](C)(CCCN1C)C2
InChIKey: QNQAGYMQGHYWCJ-IAGOWNOFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.39, ALogP 2.71, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1ccc(N)nc1C
InChIKey: UZAOIPZZPZCFES-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCc1ccnc(N)c1
InChIKey: SJWHILBZPGQBJE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 122.17, ALogP 1.23, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1
InChIKey: DHMHJSLNCAYKRH-QOMWVZHYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 488.61, ALogP 4.46, HBA 6, HBD 2, PSA 114.29, QED 0.53
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2
InChIKey: JVGBTTIJPBFLTE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.46, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): COc1cc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)n(C)c2cc1OC
InChIKey: UEDODQFERYKFQS-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.55, ALogP 2.39, HBA 8, HBD 0, PSA 74.93, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)cc(C)cc4c3=O)C[C@@H]21
InChIKey: DZVKSRJUFFUHHJ-LAUBAEHRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 419.53, ALogP 2.98, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIKey: IATJRNATRBECGI-HNAYVOBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): COCCOC(=O)NC1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: HZWSSUJZEMEIID-YABDQXBESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 520.6, ALogP 3.03, HBA 7, HBD 3, PSA 140.26, QED 0.38
Compound (SMILES): CC(c1ccoc1)N(O)C(N)=O
InChIKey: PEYZZHBZAUNXCI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 170.17, ALogP 1.11, HBA 3, HBD 2, PSA 79.7, QED 0.51
Compound (SMILES): Cc1cnc(N)c(C)c1
InChIKey: NLDDLJBGRZJASZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): NC1=Nc2ccccc2[C@H]2CCC[C@@H]12
InChIKey: DMSOWJWPMAVFDY-PSASIEDQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 186.26, ALogP 2.57, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: OFAIGZWCDGNZGT-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]- (+) - pentazocine binding to PCP receptor obtained from tissue homogenate preparation of fresh whole rat brain minus cerebellum
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)NC(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)C2
InChIKey: HJYOVHVIYFAHDI-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.54, ALogP 3.72, HBA 5, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): COc1cc2ncn(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIKey: VPUVFWFLLOJNOU-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 435.52, ALogP 3.08, HBA 7, HBD 0, PSA 65.82, QED 0.59
Compound (SMILES): CCc1cnc(N)cc1C
InChIKey: HBNAZXFJYLXHLA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 136.2, ALogP 1.53, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: RCACIEKJQOIDQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from the cloned human Dopamine receptor D2S stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)CN(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CC2
InChIKey: WKPITOGUWYLINO-WMZHIEFXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.57, ALogP 3.73, HBA 5, HBD 0, PSA 34.17, QED 0.71
Compound (SMILES): COCC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JOOITSNPEJONKV-HOCLYGCPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.44, ALogP 2.05, HBA 5, HBD 2, PSA 93.73, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCO
InChIKey: ZWXLHTWQEHZSAD-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibitory concentration against monoacylglycerol lipase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.53, ALogP 5.67, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CC2
InChIKey: AVJFJYZQNQJPAE-PGRDOPGGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 436.55, ALogP 3.37, HBA 5, HBD 0, PSA 51.24, QED 0.7
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(-c5ccccc5)sc4c3=O)C[C@@H]21
InChIKey: HKSUNNWTUBMNAB-GHTZIAJQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 473.6, ALogP 4.09, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): Cc1cc(N)nc(CCCc2ccccc2)c1
InChIKey: AYSDOKDTTQGSIU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 226.32, ALogP 3.15, HBA 2, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): NCCCCN=C(N)N
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Wistar rat kidney by liquid scintillation counting
Measurement: IC50 = 36532 nM (pChEMBL 4.440000057220459)
Descriptors: MW 130.19, ALogP -1, HBA 2, HBD 3, PSA 90.42, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(=O)CC3)cc2)cc1
InChIKey: KLFOAKCPAGOTNG-HXUWFJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.48, ALogP 2.85, HBA 5, HBD 2, PSA 109.77, QED 0.72
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: AZODBPSQRNONKH-NVXWUHKLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant Gelatinase B (MMP-9)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 385.55, ALogP 2.92, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCCCCCCCCCCCO)CC(=O)NO)C(C)(C)C
InChIKey: AMOCYMNNMVOHOG-IFMALSPDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.68, ALogP 3.84, HBA 5, HBD 5, PSA 127.76, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: VOHTXZWPKONFAR-ISKFKSNPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.74, ALogP 5.65, HBA 4, HBD 4, PSA 107.53, QED 0.1