lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)CSc1nc(O)c(C(C)C)c(Cc2cccc3ccccc23)n1
InChIKey: FJMNHTAYPHBUBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral infection of MT-4 cells
Measurement: IC50 > 43100 nM (pChEMBL 4.366000175476074)
Descriptors: MW 366.49, ALogP 4.73, HBA 5, HBD 1, PSA 63.08, QED 0.5
Compound (SMILES): COC(=O)C1CNCC[C@@H]1c1ccc(Cl)cc1
InChIKey: DXRLHHQCJXYHPB-JHJMLUEUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 253.73, ALogP 2.21, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccc5c(c4)OCO5)CC3)nc12
InChIKey: LSTWZJBQPCJQDV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.59, ALogP 2.44, HBA 7, HBD 2, PSA 85.96, QED 0.57
Compound (SMILES): CN1CCC(c2ccc(O)c(O)c2)CC1
InChIKey: JKYGPAJMFOJYKA-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 207.27, ALogP 1.91, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1O
InChIKey: FHZAJALXLGGOEP-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.3, ALogP 2.21, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CC(C(=O)O[C@H]1CC2CC(C1)N(Cc1ccccc1)C2)(c1ccccc1)c1ccccc1
InChIKey: GZXQKCMKEJCSMK-YTZIBCIGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 425.57, ALogP 5.59, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-RTBKNWGFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COCc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: UOBYZCNFWMDVTC-ACHIHNKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 578.71, ALogP 5.37, HBA 4, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: QIIHYJKTASKFCK-YKYICAMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 11.19 nM (pChEMBL 7.949999809265137)
Descriptors: MW 547.66, ALogP 4.5, HBA 5, HBD 4, PSA 97.82, QED 0.3
Compound (SMILES): CCCCCCCNC(=O)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: PBMMLHKLSNPEHF-YKYICAMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 70.15 nM (pChEMBL 7.150000095367432)
Descriptors: MW 555.72, ALogP 5.27, HBA 5, HBD 4, PSA 97.82, QED 0.27
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2sc(N)nc2C1
InChIKey: JOMXZQOFBIMUGB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 487.61, ALogP 1.81, HBA 8, HBD 3, PSA 136.18, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C(C)C)c(=O)[nH]2)cc1
InChIKey: LXZXXMLKRZNKEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral infection of MT-4 cells
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 458.58, ALogP 5.62, HBA 5, HBD 1, PSA 72.05, QED 0.21
Compound (SMILES): CN1CC2CC1C[C@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: XXWOCVWJOICKHA-RRWXTXHCSA-N
Target: Glutathione S-transferase theta-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01579
Assay: The compound was tested for binding activity against muscarinic acetylcholine receptor M3, using [3H]-QNB as the radioligand.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 351.45, ALogP 2.95, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: XXWOCVWJOICKHA-GQOXECLESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 351.45, ALogP 2.95, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(Cl)cc1
InChIKey: KWVHTJRFJCTACX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 455.86, ALogP 6.61, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): CN1CC2CC1C[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: PCEDEEWEONTUHP-RRWXTXHCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 335.45, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: PCEDEEWEONTUHP-GQOXECLESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 335.45, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC2CC1C[C@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: WOMCGBFNBSIIEA-FBPXKMNZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UMKFEBPIMJKDEA-LILGDFOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 21.76 nM (pChEMBL 7.659999847412109)
Descriptors: MW 512.65, ALogP 4.09, HBA 5, HBD 5, PSA 104.6, QED 0.25
Compound (SMILES): CCCCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: XNAWXRGPRKPPIN-NHTBSUTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 7.67 nM (pChEMBL 8.119999885559082)
Descriptors: MW 541.69, ALogP 4.42, HBA 5, HBD 4, PSA 97.82, QED 0.34
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2nc(N)sc2C1
InChIKey: IAPAIPAJXGOBFG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 487.61, ALogP 1.81, HBA 8, HBD 3, PSA 136.18, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1
InChIKey: XHGMEVWRFZNUOK-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.66, ALogP 5.22, HBA 3, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): COC(=O)C1CN(C(C)=O)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: DBCDKLGCYXZMGL-KWCCSABGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.77, ALogP 2.47, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COC(=O)C1CN(Cc2ccc(O)cc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: HADDGTXUFMJHIP-MRTLOADZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.85, ALogP 3.82, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)C1CN(CCCF)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: ZINIQUUPUINBQU-GICMACPYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.8, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): OCC1CNCC[C@@H]1c1ccc(Cl)cc1
InChIKey: QQXBTMFNFFQODP-TVKKRMFBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 225.72, ALogP 2.03, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): C[n+]1ccc(-c2ccc(O)c(O)c2)cc1.[Br-]
InChIKey: HNXYGSAIPVHBOW-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 202.23, ALogP 1.59, HBA 2, HBD 2, PSA 44.34, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: VVWBELVCANARRU-ALJNDBQTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 894.11, ALogP -1.03, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): O=C(O)C1CSC(c2ccccc2O)N1C(=O)CCS
InChIKey: BSHDUMDXSRLRBI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 313.4, ALogP 1.74, HBA 5, HBD 3, PSA 77.84, QED 0.74
Compound (SMILES): Oc1ccc(-c2ccncc2)cc1O
InChIKey: GQRZBBQWBHAPOX-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 187.2, ALogP 2.16, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N(C(C)c1ccccc1)C2
InChIKey: ZWTDOCSTWCEIAL-FEYJPFALSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 273.38, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCOC(=O)CCN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)OC)C1
InChIKey: DBQZRVQSIMTCRY-AAFJCEBUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.85, ALogP 2.87, HBA 5, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): CC(=O)CSc1nc(O)c(C)c(Cc2cccc3ccccc23)n1
InChIKey: BFQCFZRCYZRCMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral infection of MT-4 cells
Measurement: IC50 >= 58200 nM (pChEMBL 4.235000133514404)
Descriptors: MW 338.43, ALogP 3.92, HBA 5, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): CCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: PWTJPGJJVDQPIK-LILGDFOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 512.65, ALogP 3.88, HBA 5, HBD 4, PSA 107.1, QED 0.3
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: WOMCGBFNBSIIEA-JITJBCMDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nn(C)cc2C1
InChIKey: KAONAVKWXXAOAV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 483.59, ALogP 1.75, HBA 7, HBD 2, PSA 115.09, QED 0.51
Compound (SMILES): NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: RLAWWYSOJDYHDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): O=S(=O)(/C=C/c1ccc(C(F)(F)F)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: JPWCRQHCISEBOA-FOCLMDBBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.54, ALogP 6.91, HBA 4, HBD 1, PSA 59.06, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: ZFMPRZDNGINSND-ISWDJSIVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 908.14, ALogP -0.64, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C\c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JLMRSZXETXDEJC-JAFNVPGYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.63, ALogP 6.19, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
InChIKey: PZXJOHSZQAEJFE-UOTMTCHLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 458.73, ALogP 7.17, HBA 2, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)ncc2C1
InChIKey: BEROVXWZGFDKPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X
Measurement: Ki = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 496.59, ALogP 1.39, HBA 8, HBD 3, PSA 149.07, QED 0.43
Compound (SMILES): COC(=O)C1CN(CCCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GCOMVGGFTNTLHZ-VQCQRNETSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 371.91, ALogP 4.55, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: MHGTZHZAQAFNNE-RLMIVUACSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 936.19, ALogP 0.14, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): O=S(=O)(/C=C/c1ccco1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: BXGIZDNJLISTLA-FYWRMAATSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.5, ALogP 5.48, HBA 5, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C(/C)c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JIODEYLJTASFJC-KQVVFFMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 502.66, ALogP 6.58, HBA 3, HBD 2, PSA 48.49, QED 0.33
Compound (SMILES): Oc1ccc(C2=CCNCC2)cc1O
InChIKey: AKKRSTJTLDPQNP-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 191.23, ALogP 1.47, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): COC(=O)C1CN(S(=O)(=O)c2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: IFWDICDPMVHTPU-QNSVNVJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 393.89, ALogP 3.31, HBA 4, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): COC(=O)C1CN(CCC(c2ccccc2)c2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: JTLQFFOFUPIHPT-AVJYQCBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 448.01, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): COC(=O)C1CN(C(C)C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: XDNGUBQTNKDISV-GICMACPYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 295.81, ALogP 3.33, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2ccccc21
InChIKey: PRRJHDLIZGFHHO-OKCNIUFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 34.25 nM (pChEMBL 7.460000038146973)
Descriptors: MW 528.69, ALogP 5.54, HBA 4, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): Oc1ccc(C2CCNCC2)cc1O
InChIKey: WTVAFIJPKJHBBC-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 193.25, ALogP 1.56, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): CC(=O)N1CCC(c2ccc(O)c(O)c2)CC1
InChIKey: ZQEWSZZZNVGEOQ-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 235.28, ALogP 1.82, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): COc1cc(C2CCN(C(C)=O)CC2)ccc1O
InChIKey: VMANHDLOMVZIQZ-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 249.31, ALogP 2.13, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COC(=O)C1CN(CCCCl)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: YYQZHLREDDREEU-GICMACPYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.26, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccc(NCC(=O)N2CCN(c3ccccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: MVAPUMFWCWCHEL-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 437.59, ALogP 2.52, HBA 6, HBD 1, PSA 51.29, QED 0.75
Compound (SMILES): Cc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: DBETTZLCCYKFOJ-WUKNDPDISA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.57, ALogP 6.2, HBA 4, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(N)=O
InChIKey: WTIFLSBUCKSHBX-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 577.69, ALogP 4.32, HBA 4, HBD 3, PSA 124.84, QED 0.27
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: LRECQAAWBMLZRF-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.7, ALogP 5.01, HBA 5, HBD 2, PSA 108.05, QED 0.27
Compound (SMILES): CC(CS)C(=O)N1C(=O)CCC1C(=O)O
InChIKey: ORFGPZNJDHOWLV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 231.27, ALogP 0.15, HBA 4, HBD 2, PSA 74.68, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2nn(C)cc2C1
InChIKey: ZYHJZVYDYGLCOB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X
Measurement: Ki = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 469.57, ALogP 1.51, HBA 7, HBD 2, PSA 115.09, QED 0.54
Compound (SMILES): CC(=O)N1CC=C(c2ccc(O)c(O)c2)CC1
InChIKey: UMFUUSYHSYHHNV-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 233.27, ALogP 1.73, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): COc1cc(C2=CCN(C(C)=O)CC2)ccc1O
InChIKey: JXZNMXKUSHMRCH-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 247.29, ALogP 2.04, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCCCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: CZMGVJNMEAHBDS-MYHPFTMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 568.76, ALogP 5.44, HBA 5, HBD 4, PSA 107.1, QED 0.15
Compound (SMILES): CCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UXSKTIAVCBRHBH-NHTBSUTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 17.02 nM (pChEMBL 7.769999980926514)
Descriptors: MW 540.71, ALogP 4.66, HBA 5, HBD 4, PSA 107.1, QED 0.19
Compound (SMILES): COc1cc(C2=CCNCC2)ccc1O
InChIKey: WWAKCFYJVOQDNY-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 1.78, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Cc1noc(C2CNCC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: MHDRABCQAWNSIK-PZORYLMUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 277.76, ALogP 2.89, HBA 4, HBD 1, PSA 50.95, QED 0.92
Compound (SMILES): Cc1noc(C2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-KWCCSABGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1N
InChIKey: XQEMTCXFWJTEJP-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 549.68, ALogP 4.8, HBA 4, HBD 3, PSA 107.77, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: DHDKBEUMKYAQFE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.59, ALogP 3.42, HBA 5, HBD 1, PSA 51.29, QED 0.79
Compound (SMILES): CCCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: RSKTZPYYFJYNFU-DOSVXBPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 527.67, ALogP 4.03, HBA 5, HBD 4, PSA 97.82, QED 0.37
Compound (SMILES): CCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UMPFOWXMGXYTIF-DOSVXBPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 27.56 nM (pChEMBL 7.559999942779541)
Descriptors: MW 526.68, ALogP 4.48, HBA 5, HBD 5, PSA 104.6, QED 0.23
Compound (SMILES): CC(C)CC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: LXBNXXBURIRXNG-NHTBSUTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.71, ALogP 4.73, HBA 5, HBD 5, PSA 104.6, QED 0.22
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: INUXJSZISOXQKE-PPECMJTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 561.68, ALogP 4.55, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: HOFQNBZCEZYVOE-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.71, ALogP 4.58, HBA 4, HBD 3, PSA 110.85, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(O)c(C(C)C)c(Cc3cccc4ccccc34)n2)c(C)c1
InChIKey: XZWAFKYGFDWKDP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral infection of MT-4 cells
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.61, ALogP 6.64, HBA 5, HBD 1, PSA 63.08, QED 0.19
Compound (SMILES): C/C=C1\C[C@@]23Cc4c([nH]c5ccccc45)[C@@H]1[C@@]21CCN(C)C3Cc2ccc(OC)c(O)c21
InChIKey: LCAPOJSUBMKLGT-XCXOOCPHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.56, ALogP 5.06, HBA 3, HBD 2, PSA 48.49, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: LOHJOUOXKPJULH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.64, ALogP 3.11, HBA 6, HBD 2, PSA 76.73, QED 0.53
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1Cc1ccccc1-2
InChIKey: CVHDGXBLAOQADH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKUAMXWZIHXZJC-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 583.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: GYNQDPKLUSCYBD-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 474.61, ALogP 2.72, HBA 6, HBD 2, PSA 76.73, QED 0.57
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(CCc2ccccn2)cc1
InChIKey: FPGBQKOCQJXRCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 526.56, ALogP 7.14, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): COc1cncc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: OGFKQCWFODPUOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.38, ALogP 3.37, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1Cc1ccccc1-2
InChIKey: GGKGPBLSDOYJJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 411.55, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CCCc1cccc(C2=N[C@@H](C(=O)NO)CO2)c1
InChIKey: GGNHIOGYKAPXIX-LLVKDONJSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.28, ALogP 1.29, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): COc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1
InChIKey: PXLIHBHOMKQEJN-SECBINFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 236.23, ALogP 0.35, HBA 5, HBD 2, PSA 80.15, QED 0.59
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(OCc2ccccn2)cc1
InChIKey: WWFHJMOXDLBQPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 528.53, ALogP 6.93, HBA 6, HBD 1, PSA 94.68, QED 0.23
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: QMKXLHIRXIYHRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.5, ALogP 7.08, HBA 4, HBD 1, PSA 72.56, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc2ccccc2c1
InChIKey: YSHIHBNJUPKMRT-ATTQYFOMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): O=C(NO)[C@H]1COC(c2ccccc2)=N1
InChIKey: WXOVMEKLQFRMEM-MRVPVSSYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 206.2, ALogP 0.34, HBA 4, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-MXQSGTKOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccncc2)cc1
InChIKey: HODLBUCUCVZQQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.35, ALogP 3.36, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CN1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: GSAUCCBWUDXOGL-YPJRHXLCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 474.61, ALogP 1.45, HBA 6, HBD 4, PSA 152.14, QED 0.16
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(OC(F)F)cc1
InChIKey: WQXUAUXOFSEANF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.44, ALogP 1.32, HBA 7, HBD 2, PSA 110.26, QED 0.6
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(Br)cc1
InChIKey: BFAMJUVEWRCDMW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.33, ALogP 1.48, HBA 6, HBD 2, PSA 101.03, QED 0.65
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(N2CCCC2)cc1
InChIKey: YGONZSDBCWOHLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.54, ALogP 1.32, HBA 7, HBD 2, PSA 104.27, QED 0.63
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: MPLFOTCUGHQPTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.55, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc(C(F)(F)F)c1
InChIKey: KRCPVLWZQMKRME-XBMUEBEBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 556.59, ALogP 2, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: QNTNWSQRMBFBSH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat brain membrane using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 5004 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): C[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-AQYZNVCMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): CCc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1
InChIKey: BRUGCDBLHUZURY-SNVBAGLBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 234.25, ALogP 0.9, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: MRIBOSDZTNAJSS-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.64, ALogP 4.09, HBA 7, HBD 2, PSA 130.84, QED 0.36
Compound (SMILES): Cc1nc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)co1
InChIKey: FNIONCZMHPLPSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.34, ALogP 3.26, HBA 6, HBD 0, PSA 77.99, QED 0.71
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
InChIKey: VSFNKZHGNMFXQU-JRZJBTRGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.47, ALogP 0.72, HBA 4, HBD 5, PSA 144.17, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)cc2)cc(OC)c1OC
InChIKey: DZCLXCJXXAQLFM-PEDYAIFJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 511.62, ALogP 3.96, HBA 7, HBD 4, PSA 132.14, QED 0.34
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cn1
InChIKey: FVYLDRLDRJJWDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-NWZLQDFTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)nc1
InChIKey: LPLZFZAIOWVRTJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat brain membrane using [3H]-SCH- 23390 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CCC3C4)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: CUPRZGLGSKHKRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Equilibrium dissociation constant for [3H]DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes
Measurement: Kd = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 530.62, ALogP 3.91, HBA 8, HBD 1, PSA 123.89, QED 0.24
Compound (SMILES): Cc1ccncc1-c1nc(C(F)(F)F)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BQOCVAMTPQJBSF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)F)nc2-c2cccnc2)cc1
InChIKey: IVQDQSZNRHUBCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.35, ALogP 2.52, HBA 5, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cn1
InChIKey: KAPNJGZVRYPTJW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat brain membrane using [3H]-SCH- 23390 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ncncn2)CC1
InChIKey: CDNGRGMJUYPNGR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.52, ALogP -1.63, HBA 10, HBD 2, PSA 146.18, QED 0.52
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc2ccccc2c1
InChIKey: HMLDGSXDCNSVNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.49, ALogP 1.87, HBA 6, HBD 2, PSA 101.03, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc(Cl)c(Cl)c1
InChIKey: JLNWZEIIEIIPES-OBONGRFPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 557.48, ALogP 2.29, HBA 6, HBD 4, PSA 169.21, QED 0.15