lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: WJZAVTYZGRXWFJ-XPQKNLRZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1026.3
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(F)cc2)nc1
InChIKey: AYHUIJHSLYVUDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.35, ALogP 3.41, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)cc1OC
InChIKey: BHTRHXPOZQPPSK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.57, ALogP 5.55, HBA 6, HBD 1, PSA 78.27, QED 0.38
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: VRFHDRZAAWMJKZ-NBGIEHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 421.59, ALogP 4.91, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C)C[C@@H]2C)cc1
InChIKey: JWKRKSZDOLYLPR-WMZHIEFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.55, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCNCCCCNC(C)=O
InChIKey: SDXKNLVFKYSEAE-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Ability to inhibit the deacetylation of [acetyl-3H]-N8-Acetylspermidine deacetylase in rat liver.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 172.27, ALogP 0.9, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1cccc(O)c1)C(=O)O
InChIKey: GQMGXQFOFZCRPO-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Concentration which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using [3H]-kainic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.24, ALogP 0.71, HBA 6, HBD 4, PSA 129.81, QED 0.64
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(OCCCC#Cc3cccnc3)cc1)c1ccc(F)cc21
InChIKey: DOADCIRUVGSBTJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.58, ALogP 6.33, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: BEIQTGVHNZJBMA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.3, ALogP 3.86, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: ORIOIZAPIIMAJU-REVLRCOSSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 640.74, ALogP -0.83, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): COC1C=CC[C@@H]2Oc3ccc(Cl)cc3C(=O)[C@]12C#N
InChIKey: BUQOXINQVBCVNR-RGPPAHDHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 289.72, ALogP 2.77, HBA 4, HBD 0, PSA 59.32, QED 0.75
Compound (SMILES): N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PQVFCLMXCUWYFV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.36, ALogP 4.23, HBA 4, HBD 4, PSA 110.21, QED 0.42
Compound (SMILES): Cn1ccc2c(O)nc(N)nc21
InChIKey: ZPCBWFNVTDNYTB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Compound is evaluated for competitive inhibition against xanthine oxidase from cow's milk
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 164.17, ALogP 0.26, HBA 5, HBD 2, PSA 76.96, QED 0.58
Compound (SMILES): Cn1c(N)nc2nccc-2c1O
InChIKey: CMGAEPTUHXMAAO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Compound is evaluated for competitive inhibition against xanthine oxidase from cow's milk
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 164.17, ALogP 0.21, HBA 5, HBD 2, PSA 76.96, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-WGTDLESSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]naltrindole against Opioid receptor delta 1 of rat brain
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: BSDJZQSNAUWLEB-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.57, ALogP 5.41, HBA 6, HBD 4, PSA 133.38, QED 0.23
Compound (SMILES): CC(C)C(NC(=O)CN1CCc2c([nH]c3ccc(Cl)cc23)C1=O)C(=O)C(F)(F)F
InChIKey: LQDUUYPWLMAYCF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 429.83, ALogP 3.09, HBA 3, HBD 2, PSA 82.27, QED 0.77
Compound (SMILES): CCn1cnc2c(Nc3cccc(OC)c3)nc(NCCO)nc21
InChIKey: ICTQGRAXQKADGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 2, HBA 8, HBD 3, PSA 97.12, QED 0.61
Compound (SMILES): CCn1cnc2c(Nc3ccc(F)cc3)nc(NCCO)nc21
InChIKey: JNPVNIHVQDAPGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.34, ALogP 2.13, HBA 7, HBD 3, PSA 87.89, QED 0.65
Compound (SMILES): CCn1cnc2c(Nc3cccc(C#N)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: XDKDDXAUYJNEMS-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.47, ALogP 3.14, HBA 8, HBD 3, PSA 117.47, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: JPIGMEITTGHWBF-FZKFUBHISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 590.78, ALogP 6.04, HBA 6, HBD 1, PSA 70.83, QED 0.28
Compound (SMILES): CCn1nc(Cc2ccc(OC)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: VPOHYCVKCIUOIJ-LOZBNSEJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 616.82, ALogP 6.57, HBA 6, HBD 1, PSA 70.83, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: KXTISGVXSYBLGP-KLTPPHAJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 626.76, ALogP 6.63, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): Nc1cccc(SC(=O)NC(CCC(=O)O)C(=O)O)c1
InChIKey: LILMNMBBDKPRLM-UHFFFAOYSA-N
Target: Carboxypeptidase G2 (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I056
Assay: Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.32, ALogP 1.39, HBA 5, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)CNC(C)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: MWIGPYCJGZVVQF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 520.54, ALogP 1.87, HBA 7, HBD 4, PSA 163.67, QED 0.3
Compound (SMILES): O=C1NC(=O)C(COCc2ccccc2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: DDHOTWKNHXEMKO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin, matrix metalloprotease-3
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.43, ALogP 3.3, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: AWVSZEIDIPLFFV-LEFKNYOOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 644.75, ALogP 6.93, HBA 6, HBD 1, PSA 70.83, QED 0.24
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: NYXHSNJGOQCTBS-KLTPPHAJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 644.75, ALogP 6.93, HBA 6, HBD 1, PSA 70.83, QED 0.22
Compound (SMILES): COc1ccc(SC(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OBCGYIKABKFIQB-SNVBAGLBSA-N
Target: Carboxypeptidase G2 (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I056
Assay: Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.33, ALogP 1.81, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): Nc1ccc(SC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: NMKGCEJEQKPBEV-UHFFFAOYSA-N
Target: Carboxypeptidase G2 (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I056
Assay: Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.32, ALogP 1.39, HBA 5, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN(C)CCCC(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: MKCUGJOPHAFDDF-UXMRNZNESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 577.64, ALogP 1.93, HBA 8, HBD 4, PSA 180.9, QED 0.21
Compound (SMILES): CCCCCCN(CCCCCC)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: GDKPKRKTZMMMFK-CYZZXXEPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 646.83, ALogP 6.2, HBA 7, HBD 3, PSA 137.81, QED 0.12
Compound (SMILES): CCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: FOPISODUPUNAHD-SKCDSABHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 548.64, ALogP 3.47, HBA 7, HBD 3, PSA 137.81, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc5ccccc45)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: JMOOJQQUXGNGBN-VZIQHIPPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 610.82, ALogP 7.18, HBA 5, HBD 1, PSA 61.6, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccccc1
InChIKey: BFGGUSIFWZNZMT-OEAPKWIVSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 626.71, ALogP -1.22, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: BFGGUSIFWZNZMT-JTIVYOABSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 626.71, ALogP -1.22, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: IKKPOUJRFXLTCL-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(C)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: KNZSXUMSPZBUEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 389.46, ALogP 3.83, HBA 5, HBD 1, PSA 67.59, QED 0.42
Compound (SMILES): CCCSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: QBBXKADRHIDBIS-HYXAFXHYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of specific binding of HSQ(5,6-di-3H-SQ 29,548) in washed platelets
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 312.48, ALogP 4.12, HBA 3, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CC(=N)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: HQPGNMVVNXSKCR-LJQANCHMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.43, ALogP 4.43, HBA 2, HBD 4, PSA 80.35, QED 0.32
Compound (SMILES): CN1CCc2cccc3c2c(cn3-c2ccc(F)cc2)C1
InChIKey: IRXXYVVZUJPSPA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.35, ALogP 3.76, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): OC(CN1CCCCCC1)C1=COc2ccccc2O1
InChIKey: MCTRYZVLYBCYQX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity of compound against Beta-1 adrenergic receptor in isolated guinea pig left atria
Measurement: Kd = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 275.35, ALogP 2.54, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC(CN1CCCCC1)C1=COc2ccccc2O1
InChIKey: CHICMXIHPHUJHH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity of compound against Beta-1 adrenergic receptor in isolated guinea pig left atria
Measurement: Kd = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 261.32, ALogP 2.15, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(N2CCC(NC[C@H](O)COc3ccccc3)CC2)cc1
InChIKey: KUDKJOYIJGDSMU-BFPHOCLHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 520.7, ALogP 4.14, HBA 7, HBD 2, PSA 77.4, QED 0.51
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCCF)C1=O
InChIKey: CQQKHKSSAYBTKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 443.52, ALogP 4.8, HBA 4, HBD 1, PSA 76.07, QED 0.45
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: LXOVGKBHKVGVOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.47, ALogP 2.69, HBA 7, HBD 2, PSA 124.43, QED 0.43
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIKey: BBQZCVXJWAJVGR-YJBOKZPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human protein tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.58, ALogP 1.85, HBA 7, HBD 5, PSA 180.36, QED 0.18
Compound (SMILES): CN1C(O)=C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
InChIKey: ZMIZKLFUKIHSJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.25, ALogP 3.49, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): CC(=O)NCCCCCCCCN
InChIKey: GWPUBAZPNRZCKG-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Ability to inhibit the deacetylation of [acetyl-3H]-N8-Acetylspermidine deacetylase in rat liver.
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 186.3, ALogP 1.42, HBA 2, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: KNJXBDULBVUQIT-MTGJIEFGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested in vitro for its inhibitory activity against human urokinase enzyme, activity expressed as IC50
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 456.53, ALogP -2.38, HBA 7, HBD 7, PSA 197.94, QED 0.17
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2)nc1C(=O)O
InChIKey: QUJDRPRAFGCPRB-PKTZIBPZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.66, ALogP 4.78, HBA 6, HBD 4, PSA 138.34, QED 0.29
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)O
InChIKey: WDJALAMRYSCDQD-RPWUZVMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 535.69, ALogP 4.81, HBA 5, HBD 4, PSA 129.11, QED 0.28
Compound (SMILES): CC1=CC(=O)NS(=O)(=O)O1
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase 2 (unknown origin)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 163.15, ALogP -0.72, HBA 4, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C(=O)O
InChIKey: GDOJAPBZYKAXMB-CZAVTBICSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 589.74, ALogP 5.26, HBA 6, HBD 4, PSA 138.49, QED 0.25
Compound (SMILES): CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XPKNJXWMMWULIE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.35, ALogP 4.46, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): CC(=O)CCCCCNCCCN(C)C
InChIKey: IDGXGMBKVHRAQC-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Ability to inhibit the deacetylation of [acetyl-3H]-N8-Acetylspermidine deacetylase in rat liver.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 214.35, ALogP 1.68, HBA 3, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCN(CC)CCCNCCCCCC(C)=O
InChIKey: XVLQGRYFWZNFMQ-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Ability to inhibit the deacetylation of [acetyl-3H]-N8-Acetylspermidine deacetylase in rat liver.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 242.41, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)O)cc1
InChIKey: FBIGAJNVRFKBJL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 208.26, ALogP 2.45, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: ZYPVHKGQFOETFL-WIGBTLJFSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 658.78, ALogP -1.12, HBA 10, HBD 7, PSA 232.04, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: BJHXGVFBGGGQNA-HHRCKSQXSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 583.69, ALogP -0.07, HBA 8, HBD 6, PSA 188.95, QED 0.16
Compound (SMILES): CO[C@@H]1C=CC[C@@H]2Oc3ccccc3C(=O)[C@@]21C#N
InChIKey: PDIZBTLRMJMBKU-VNHYZAJKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 255.27, ALogP 2.12, HBA 4, HBD 0, PSA 59.32, QED 0.72
Compound (SMILES): CO[C@@H]1C=CC[C@@H]2Oc3ccc(Br)cc3C(=O)[C@@]21C#N
InChIKey: ARPFZLZZIMLDDB-VNHYZAJKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 334.17, ALogP 2.88, HBA 4, HBD 0, PSA 59.32, QED 0.74
Compound (SMILES): CN1CCN=C1N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HSOCJKVGABNCFC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1F
InChIKey: VDICPBRPMLKVMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 397.38, ALogP 3.42, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): COCc1ccc2n1CC(N1CCN(C)CC1)c1cc(Cl)ccc1S2
InChIKey: AHDOWCJMWQLFRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 377.94, ALogP 3.74, HBA 5, HBD 0, PSA 20.64, QED 0.81
Compound (SMILES): O=C1NCCN1CCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: NPJJUFNUABZHLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 431.99, ALogP 2.99, HBA 5, HBD 1, PSA 43.75, QED 0.81
Compound (SMILES): CCc1cc(CCc2nc3c(F)cccc3o2)c(S)nc1C
InChIKey: AFORIMWHFCNSQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 316.4, ALogP 4.31, HBA 4, HBD 1, PSA 38.92, QED 0.73
Compound (SMILES): CCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: MRFRACBBILXIMQ-JYIZODLMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 632.87, ALogP 7.21, HBA 6, HBD 1, PSA 70.83, QED 0.2
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIKey: ZMAZRCLJSQUSJS-DAXOMENPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Low binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 321.49, ALogP 3.59, HBA 4, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cc1ccccc1-c1cn(-c2ccccc2)c2ncnc(N)c12
InChIKey: CWUGNRVNSPIEKA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 300.37, ALogP 3.98, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: HSMLARUPPTWPOC-FSPWUOQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: High binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol in bovine anterior pituitary membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.49, ALogP 3.89, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: QDQUCDNSPXERBH-DAXOMENPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: High binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.49, ALogP 3.59, HBA 4, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: KOFGCEDKGQUYDQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C#N)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: QXILTVSZVUBYFU-TWNSHOTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 585.77, ALogP 5.9, HBA 6, HBD 1, PSA 85.39, QED 0.3
Compound (SMILES): CCOc1cccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)c1
InChIKey: RGIPYCSQKBJEOA-YAYDYDRESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.81, ALogP 6.43, HBA 6, HBD 1, PSA 70.83, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(C)(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: XNRDIULNKXSIMU-NGZLLANBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 632.87, ALogP 7.2, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CCN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC
InChIKey: DSJSKPAKOSGGPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 751.15, ALogP 9.98, HBA 6, HBD 0, PSA 65.56, QED 0.07
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1)Cc1ccccc1
InChIKey: CIZMEDUDJZCVBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 665.06, ALogP 8.7, HBA 2, HBD 0, PSA 40.62, QED 0.07
Compound (SMILES): CCCN1C[C@H](CC#N)C[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: HTANBLUUDJMCIQ-DAXOMENPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: High binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.4, ALogP 3.14, HBA 4, HBD 2, PSA 67.49, QED 0.84
Compound (SMILES): CCCN1C[C@H](CC#N)C[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: RPCWJOWQGVSUFN-FSPWUOQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: High binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol in bovine anterior pituitary membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.4, ALogP 3.44, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): CCn1nc(Cc2cccnc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: JJPCMURNTDRPSJ-QRLJAKNQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 547.72, ALogP 5.03, HBA 6, HBD 1, PSA 74.49, QED 0.38
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1c2ccccc2CC1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCCOc1ccccc1
InChIKey: VVWOZKSDLNYDJU-UKXSGPMHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 659.82, ALogP 4.38, HBA 8, HBD 5, PSA 150.24, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c1c(=O)oc(=O)[nH]c1n2Cc1ccccc1
InChIKey: RQWJTNSRZKPZNR-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: In vitro inhibition of porcine chymotrypsin.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.32, ALogP 2.49, HBA 5, HBD 1, PSA 77.23, QED 0.63
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccncc3)nc12
InChIKey: FCNBMYMKMSQVPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 241.25, ALogP 1.44, HBA 6, HBD 1, PSA 76.72, QED 0.7
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: ANSHJKCMMQZGDP-NYDCQLBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 595.7, ALogP 4.16, HBA 6, HBD 4, PSA 128.2, QED 0.19
Compound (SMILES): COP(=O)(OC)c1ccc2nc3c(O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc-3c2c1
InChIKey: QRRSZFYGAVQQFB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 577.5, ALogP 4.9, HBA 8, HBD 2, PSA 119.75, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
InChIKey: PMLLVYVSCDTJSN-ZSXSBBPPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 584.71, ALogP 5.29, HBA 6, HBD 1, PSA 102.01, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: TYHNWJHQRDLUOY-VNJQJXRGSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 642.78, ALogP -0.28, HBA 9, HBD 7, PSA 211.81, QED 0.09
Compound (SMILES): CCc1cc(CCc2ccc3ccccc3c2)c(O)nc1C
InChIKey: QALBKNORHKXXTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 291.39, ALogP 4.6, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COC(=O)N(O)CC#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: CWHTZHVAHJVHGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.43, ALogP 3.67, HBA 6, HBD 1, PSA 76.82, QED 0.42
Compound (SMILES): N=C(N)c1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIKey: KUZWQHAZGZZCGJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 504.38, ALogP 5.84, HBA 4, HBD 4, PSA 120.96, QED 0.19
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC2CCN(c3ccc(/C=C4\SC(=O)NC4=O)cc3)CC2)ccc1O
InChIKey: YMUVEBMQVDDYQI-UUYOSTAYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.64, ALogP 2.38, HBA 9, HBD 5, PSA 148.07, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: BKTYEOBBEGICIU-AREMUKBSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 461.61, ALogP 6.75, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): CCCCCCCSC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: KCOKBDWYBNXFCM-YVMONPNESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 354.56, ALogP 5.44, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MTNHVRVNPHORLA-STQMWFEESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 322.39, ALogP 0.72, HBA 4, HBD 2, PSA 86.71, QED 0.83
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: UAVIHQLKZTWNIO-STQMWFEESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 338.38, ALogP 0.43, HBA 5, HBD 3, PSA 106.94, QED 0.72
Compound (SMILES): C/C(S)=N/[C@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: HWIHFQSDJBSOLW-BMBVYFOJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 838.92, ALogP -0.16, HBA 10, HBD 9, PSA 288.02, QED 0.07
Compound (SMILES): C#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: BUZZXSDSIRQVKH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 544.63, ALogP 5.45, HBA 8, HBD 1, PSA 112.53, QED 0.28
Compound (SMILES): CCCCCC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: HTJZHVCGODLWLI-NZAAYYPMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT by lysergic acid amides
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.52, ALogP 4.12, HBA 2, HBD 2, PSA 48.13, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: NYXHSNJGOQCTBS-MQMFKJKRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibitory activity against human dopamine receptor D3 at 10 uM
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 644.75, ALogP 6.93, HBA 6, HBD 1, PSA 70.83, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(=O)C=[N+]=[N-])c2C1
InChIKey: BAGICMVGUMZBGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat cortex using [3H]-8-OH- DPAT as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.42, ALogP 3.15, HBA 2, HBD 0, PSA 56.71, QED 0.34
Compound (SMILES): Clc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: INLZGZMAUAHURP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.77, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)CS2)c1O
InChIKey: CXFXHBNEDOKOBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 350.29, ALogP 0.49, HBA 7, HBD 5, PSA 149.21, QED 0.47
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZQNRQPVANIYXJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 541.62, ALogP 5.5, HBA 7, HBD 2, PSA 118.45, QED 0.26
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4)cc3)c(=O)c2c1
InChIKey: MKRLBJLNPJYLRU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 726.9, ALogP 8.02, HBA 7, HBD 1, PSA 118.44, QED 0.11
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIKey: DXHGEJWILOYRKG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 575.69, ALogP 4.42, HBA 7, HBD 3, PSA 139.26, QED 0.27
Compound (SMILES): COc1cc(CC(C)N(C)C)c(OC)cc1Br
InChIKey: WXXRIBGUTSDGNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from recombinant human 5HT2A expressed in Syrian hamster AV12 cell membranes
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 302.21, ALogP 2.96, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)[nH]c2n(CCC)c1=O
InChIKey: WCTROWWKIKVJMP-BZLHJXTRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]-cyclohexyladenosinene in rat whole brain membranes
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.5, ALogP 3.17, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1
InChIKey: YPAUORLPKIMOLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 1.47, HBA 3, HBD 3, PSA 78.43, QED 0.71
Compound (SMILES): CC(=O)NNC(=O)c1ccccc1O
InChIKey: VDACCTGBJAMTDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 0.17, HBA 3, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): COC(=O)/C=C/c1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(C(=N)N)cc12
InChIKey: GJAVWABPSVJBPB-CSKARUKUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.56, ALogP 3.59, HBA 5, HBD 2, PSA 101.41, QED 0.24
Compound (SMILES): CCCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: LWBGXTORWSRDHX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.35, ALogP 2.26, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UZUFPBIDKMEQEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 464.07, ALogP 5.08, HBA 1, HBD 1, PSA 37.3, QED 0.53