lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LWBPHHOZYNJCKG-RULPZMNSSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1327.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OYCOXIWUNFSKDJ-MNBFHEIESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 1084.33
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NOPXCIKOHHFMKH-DEXSEQFCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 1198.44
Compound (SMILES): O=C1Nc2ncc(Br)cc2/C1=C/c1cccc(Oc2ccccc2)c1
InChIKey: ZAQPJTWHEWHPNC-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.24, ALogP 5.13, HBA 3, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@@H](O)CC3)nc21
InChIKey: YUCMWAUBTFDJIZ-OTVXOJSOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1, CDK1-related human bladder carcinoma (T24) cell proliferation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.89, ALogP 3.96, HBA 7, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N3CCC[C@@H]3CN)nc21
InChIKey: VDCPEHPHPJICCB-CQSZACIVSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 371.88, ALogP 3.17, HBA 7, HBD 2, PSA 84.89, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: WIXARRXFMQJKFZ-VEKZNEBUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for binding affinity measured by inhibiting [3H]Boc[Nle28,31]CCK27-33 specific binding to Cholecystokinin receptor in rat pancreas membranes at a KD concentration of 4.4 nM
Measurement: Ki > 51000 nM (pChEMBL 4.291999816894531)
Descriptors: MW 1131.27
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(CCC(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: XIGZPTTUWNOELV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 512.61, ALogP 4.38, HBA 6, HBD 4, PSA 141.31, QED 0.2
Compound (SMILES): C#Cc1cccc2[nH]cc(C(=O)c3ccc(Cn4c(C)nc5cnccc54)c(F)c3)c12
InChIKey: QWKNKKYJTUCXAB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 408.44, ALogP 4.62, HBA 4, HBD 1, PSA 63.57, QED 0.35
Compound (SMILES): C#Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)NC
InChIKey: VSBPZNPTRJWSCM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 465.49, ALogP 4.28, HBA 6, HBD 1, PSA 81.81, QED 0.32
Compound (SMILES): CCCCN(CC)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: USJQESMLPFCUIE-PMCHYTPCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 562.67, ALogP 3.86, HBA 7, HBD 3, PSA 137.81, QED 0.26
Compound (SMILES): CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: VPGGRNFQPDREAD-QBHOUYDASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 576.69, ALogP 4.25, HBA 7, HBD 3, PSA 137.81, QED 0.22
Compound (SMILES): CCc1cc(OCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: JHNQBENUDYQIPG-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.21, ALogP 4.69, HBA 5, HBD 1, PSA 68.38, QED 0.74
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1)Cc1ccccc1
InChIKey: YMEPZNZXGFFWKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 634.99, ALogP 8.41, HBA 4, HBD 0, PSA 47.1, QED 0.09
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1
InChIKey: VMTCAGKZGVDQBV-SVBPBHIXSA-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 619.67, ALogP 3.58, HBA 7, HBD 5, PSA 180.36, QED 0.14
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ccccc1OCCOCCOCCOC)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: QTHQMCPKFJNBFV-HLGITPRNSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 796.02, ALogP 4.53, HBA 10, HBD 6, PSA 193.36, QED 0.07
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ncccc1OCSc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: ZJVPJHWCBDUHLR-IGEDNEKRSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 773.01, ALogP 6, HBA 9, HBD 6, PSA 178.56, QED 0.05
Compound (SMILES): CCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C5CCCCC5)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: VWYAKQIBNSPPEC-GFJCEQABSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 644.88, ALogP 7.35, HBA 6, HBD 1, PSA 70.83, QED 0.21
Compound (SMILES): CCCOc1ccc(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: ZTXBUYCSHALQDM-AUFCLJJTSA-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 618.84, ALogP 6.82, HBA 6, HBD 1, PSA 70.83, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(-c2ccccc2)o1
InChIKey: QRKUSMQJMUQDFZ-RRPNLBNLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 585.71, ALogP 5.92, HBA 5, HBD 4, PSA 140.56, QED 0.18
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Cl)c1)cn2-c1ccccc1
InChIKey: KKYWVNPRFIJNKB-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.78, ALogP 4.32, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(O)c3c(n2)c(C)nn3C)c1
InChIKey: PNODNVAYKJMAJQ-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 270.29, ALogP 2.05, HBA 6, HBD 1, PSA 73.06, QED 0.77
Compound (SMILES): COc1cc(OC)cc(-c2nc(O)c3c(n2)c(C)nn3C)c1
InChIKey: TYVYNAKCOIYPDI-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 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.32, ALogP 2.06, HBA 7, HBD 1, PSA 82.29, QED 0.8
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(Cl)c(Cl)c3)nc12
InChIKey: DJGQRLLDMDZTHC-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.16, ALogP 3.35, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CCn1cnc2c(Nc3cccc(C#N)c3)nc(NCCN)nc21
InChIKey: POPOWOGWYKGXQA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.38, ALogP 1.83, HBA 8, HBD 3, PSA 117.47, QED 0.63
Compound (SMILES): COc1cccc2c3cc(-c4ccccc4)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12
InChIKey: ZGHMQIVZCVDPDD-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.49, ALogP 4.79, HBA 6, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): CCn1cnc2c(Nc3ccc(OC)cc3)nc(NCCN)nc21
InChIKey: TUSOCMWSVSCGKB-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.39, ALogP 1.97, HBA 8, HBD 3, PSA 102.91, QED 0.61
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3cc(C(=O)NC(CC(=O)O)C(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: QQDPCXQBUIPYIA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 598.66, ALogP 3.62, HBA 7, HBD 6, PSA 194.82, QED 0.12
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3cc(C(=O)N(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: ARIHJQCCGOLEBN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 510.64, ALogP 4.67, HBA 5, HBD 3, PSA 111.43, QED 0.26
Compound (SMILES): CCOC(=O)c1cc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: GZQUAMYUGNEUFF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 511.63, ALogP 5.14, HBA 6, HBD 3, PSA 117.42, QED 0.18
Compound (SMILES): CCn1cnc2c(Nc3cccc(F)c3)nc(NCCN)nc21
InChIKey: WADPIXLSLDNKJV-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 315.36, ALogP 2.1, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CCn1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(NCCN)nc21
InChIKey: DIEYJCDILBBDAH-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.36, ALogP 2.98, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C=O)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: KDXPYRURPGRVJT-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 497.47, ALogP 4.6, HBA 6, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: UTADLVKZHSVEAV-LXVDEHFQSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 640.74, ALogP -0.83, HBA 9, HBD 7, PSA 232.04, QED 0.11
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1c2ccccc2CC1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCOCCOc1ccccc1
InChIKey: BKLGBEMEBMGTIC-SGKSPPFLSA-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 610.79, ALogP 3.7, HBA 7, HBD 5, PSA 137.35, QED 0.18
Compound (SMILES): COCCOCCOc1cccnc1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](C(=O)N[C@H]1c2ccccc2CC1O)C(C)C
InChIKey: ZXPXIAMIVLAUJR-YOYLUUFLSA-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 641.81, ALogP 2.96, HBA 9, HBD 5, PSA 159.47, QED 0.16
Compound (SMILES): COCCOCCOc1ccccc1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](C(=O)N[C@H]1c2ccccc2CC1O)C(C)C
InChIKey: FRHFLEGPHNWAPF-SGKSPPFLSA-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 6.699999809265137)
Descriptors: MW 640.82, ALogP 3.57, HBA 8, HBD 5, PSA 146.58, QED 0.17
Compound (SMILES): CCn1nc(Cc2ccc(OC(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: NUGQFYBHPBBTJL-HMQVCXRFSA-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 618.84, ALogP 6.81, HBA 6, HBD 1, PSA 70.83, QED 0.25
Compound (SMILES): CC(=O)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: XYVCGLQGZYIDTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 246.34, ALogP 2.95, HBA 3, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): COCc1cc(CCc2nc3ccccc3o2)c(O)nc1C
InChIKey: VBVSFIQZDYOTQA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.34, ALogP 3.17, HBA 5, HBD 1, PSA 68.38, QED 0.78
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2c[nH]c3c(OCc4ccccc4)cccc23)cc1
InChIKey: CBSICGDOCZKFSE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.55, ALogP 6.08, HBA 5, HBD 1, PSA 72.8, QED 0.29
Compound (SMILES): CCCCC(S)CCS(=O)(=O)c1ccc(OC)cc1
InChIKey: XJUQEFFNMKAWSV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 302.46, ALogP 3.35, HBA 4, HBD 1, PSA 43.37, QED 0.75
Compound (SMILES): Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1
InChIKey: DKMMERLAIZECBD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.02, ALogP 2.6, HBA 6, HBD 2, PSA 89.33, QED 0.63
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(-c2nnc(O)n3c(Br)c(Br)nc23)c1
InChIKey: CAXQFRKUUBOXBI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 505.19, ALogP 3.56, HBA 7, HBD 2, PSA 109.48, QED 0.53
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CCC4=C(CCC(C(=O)O)=C4)C3CC[C@@]21C)C(C)C
InChIKey: RCMWHBBFUREBAM-NWTJGDGASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.6, ALogP 5.59, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: UGHZFJPSXAOFJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 2156 nM (pChEMBL 5.670000076293945)
Descriptors: MW 413.56, ALogP 5.66, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC(OCCC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIKey: GYFPJRCBESWMKD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 341.47, ALogP 5.21, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): O=C1CC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UCCMAXPLSJKRBQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 454.37, ALogP 5.32, HBA 2, HBD 1, PSA 53.17, QED 0.43
Compound (SMILES): COc1cccc(-c2cn(-c3cccc(CO)c3)c3ncnc(N)c23)c1
InChIKey: DHKJMXHLKKNTKJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.39, ALogP 3.17, HBA 6, HBD 2, PSA 86.19, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(N)C(C2)N(CC2CC2)CCC314
InChIKey: FMWAPMNLTHJZRN-NNMXSAHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 427.55, ALogP 3.84, HBA 4, HBD 2, PSA 63.51, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc([C@@H]3CC4CCC3C4)[nH]c2n(CCC)c1=O
InChIKey: HYCKHKJSMKSLHS-WXRRBKDZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 330.43, ALogP 2.61, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC(=O)N[C@H](COCc1cc(C)cc(C)c1)Cc1c[nH]c2ccccc12
InChIKey: VBAXZQRCTGIDGP-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.46, ALogP 4.05, HBA 2, HBD 2, PSA 54.12, QED 0.68
Compound (SMILES): O=C1C(O)=C(c2ccccc2)C12CSC1(CS2)C(=O)C(O)=C1c1ccccc1
InChIKey: ODTMCQFJRBEHHM-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 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 408.5, ALogP 4.05, HBA 6, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: HGDZKFNWSBNKJG-RHNIOPOHSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 769.98, ALogP 5.93, HBA 8, HBD 6, PSA 174.9, QED 0.06
Compound (SMILES): CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: OTAQHXMWYBKCMQ-FAQYSXNFSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 630.85, ALogP 6.96, HBA 6, HBD 1, PSA 70.83, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: ICFBKVPIXDVRSY-YJCNYCIJSA-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 630.85, ALogP 6.96, HBA 6, HBD 1, PSA 70.83, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: ICFBKVPIXDVRSY-VZQWUQQYSA-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 630.85, ALogP 6.96, HBA 6, HBD 1, PSA 70.83, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1c(OC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)ccc2ccccc12
InChIKey: JWFTWVQDJNNTRU-XFCANUNOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 790.9, ALogP 3.89, HBA 9, HBD 5, PSA 211.06, QED 0.11
Compound (SMILES): CC(C)(C)NC(=O)c1c(OC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)ccc2ccccc12
InChIKey: CFJDFZLDRRGUAZ-PUPDPRJKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 754.84, ALogP 4.28, HBA 8, HBD 5, PSA 193.99, QED 0.12
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: ZZEWSQKAYMIREE-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 740.84, ALogP 2.73, HBA 9, HBD 5, PSA 211.06, QED 0.12
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: JYRYZPFLADYPRQ-OWHBQTKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 704.78, ALogP 3.13, HBA 8, HBD 5, PSA 193.99, QED 0.12
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OCc4cccs4)C3)[C@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@@H]2OC
InChIKey: UMXXMURJSOYJKF-SCOMLEIPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 874.15, ALogP 6.1, HBA 13, HBD 3, PSA 178.36, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: NPWARPHZHOFXPU-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 624.74, ALogP 2.94, HBA 7, HBD 6, PSA 175.54, QED 0.13
Compound (SMILES): Cc1cc2c(cc1/C=C/c1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: NNAQTUFNGOEBBT-ONEGZZNKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for the inhibitory activity of cloned human ETA receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 483.37, ALogP 4.82, HBA 7, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): Cc1ccc(/C=C/c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: OQBDSYBMOYMTDC-BQYQJAHWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for its activity in cloned human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.36, ALogP 5.09, HBA 5, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(Cc3ccccc3F)CC2)c1
InChIKey: OPLPWZOTKPXPCP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.48, ALogP 3.55, HBA 3, HBD 2, PSA 75.11, QED 0.51
Compound (SMILES): Cc1cc(C)c(CCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: PSICFEQXOKBEBC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 469.43, ALogP 5.32, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(C)S)cc1
InChIKey: UXTQFUKVODXBBJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 260.38, ALogP 2.18, HBA 4, HBD 1, PSA 43.37, QED 0.83
Compound (SMILES): COC(=O)C(S)CCS(=O)(=O)c1ccc(OC)cc1
InChIKey: BBQIWKGIQNPWJU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 304.39, ALogP 1.33, HBA 6, HBD 1, PSA 69.67, QED 0.63
Compound (SMILES): COc1cccc(C(=O)O)c1NC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: ZEDQWOLWCMIMAO-NTCAYCPXSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 373.41, ALogP 4.71, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XPLDMBFWNMAYJN-AKCHCHLHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displacement of [3H]- ketanserin by lysergic acid amides
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.49, ALogP 3.73, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): COC(=O)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: PDTSGHYUFYPPDH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.66, ALogP 4.27, HBA 7, HBD 3, PSA 124.32, QED 0.19
Compound (SMILES): CC(=N)N1CCC(N(C(=O)CCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: RFKOWMIZGSXCQX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 553.67, ALogP 4.49, HBA 6, HBD 4, PSA 152.39, QED 0.19
Compound (SMILES): CCOC(=O)CCC(=O)N(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: VDNPLNQWHWITBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 581.72, ALogP 4.97, HBA 7, HBD 3, PSA 141.39, QED 0.14
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: XWIKGWWJRNWKJJ-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 523.63, ALogP 4.56, HBA 5, HBD 4, PSA 140.56, QED 0.32
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCC(CCN2CCC(C(N)=O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: GFELCGJBQGNHBL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 610.58, ALogP 5.7, HBA 5, HBD 1, PSA 85.1, QED 0.34
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc21
InChIKey: RJBBKRZRJMHITR-ZROIWOOFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC
InChIKey: ZWGYIQCSZDFZQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 781.22, ALogP 10.27, HBA 4, HBD 0, PSA 59.08, QED 0.06
Compound (SMILES): COc1ccccc1CN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(Cc1ccccc1OC)C(C)C)C(C)C
InChIKey: HCMYZQSCTADARC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 723.1, ALogP 9.2, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CCN(CCCCCCOCCCCCCCCOCCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: IQTNXMOPVSCWJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 640.99, ALogP 9.54, HBA 6, HBD 0, PSA 43.4, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C(C)(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: FSHOMAHJUYDWJR-PTTLIBFYSA-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 616.87, ALogP 7.32, HBA 5, HBD 1, PSA 61.6, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C(C)(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: FSHOMAHJUYDWJR-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 616.87, ALogP 7.32, HBA 5, HBD 1, PSA 61.6, QED 0.24
Compound (SMILES): CCn1nc(Cc2ccc(C(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: ALNIPKRVLOOYCX-LYEZUSGXSA-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 602.84, ALogP 7.15, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): CCn1nc(Cc2ccc(OC(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: JAZDXLMRRUTSBU-GFJCEQABSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 658.9, ALogP 7.74, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CCn1nc(Cc2ccc(OC(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: CYOVZSWTZMONDR-AUFCLJJTSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 632.87, ALogP 7.2, HBA 6, HBD 1, PSA 70.83, QED 0.25
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-PTTLIBFYSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 632.87, ALogP 7.2, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CCn1nc(Cc2ccc(C(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: GXTJLZJFVRBENE-NNYJQHGCSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.73, ALogP 6.66, HBA 5, HBD 1, PSA 61.6, QED 0.26
Compound (SMILES): CCn1nc(Cc2ccc(Cl)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: RTBAIVWNBSQJJO-HMQVCXRFSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 621.24, ALogP 7.21, HBA 5, HBD 1, PSA 61.6, QED 0.26
Compound (SMILES): CCn1nc(Cc2ccc(Cl)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: MXJBFVIZLFDIAO-NNYJQHGCSA-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 581.18, ALogP 6.29, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(OS(C)(=O)=O)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: OESQQLWRZZSTIX-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 563.55, ALogP 4.12, HBA 8, HBD 2, PSA 127.59, QED 0.31
Compound (SMILES): CCn1cnc2c(Nc3ccc(F)cc3)nc(NCCN)nc21
InChIKey: UWAPZEZKRLPWNK-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 315.36, ALogP 2.1, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CCc1cc(CCc2nc3c(F)cccc3o2)c(O)nc1C
InChIKey: PHPHYTVUIHUSDY-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 300.33, ALogP 3.72, HBA 4, HBD 1, PSA 59.15, QED 0.8
Compound (SMILES): CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: ZVZMASPVTUJLPJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.68, ALogP 4.82, HBA 6, HBD 4, PSA 135.32, QED 0.19
Compound (SMILES): COC(=O)C(C)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: NKIYBUFLKCGVNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 553.71, ALogP 4.91, HBA 7, HBD 3, PSA 124.32, QED 0.16
Compound (SMILES): CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: DDMAASAAMQWCEV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.68, ALogP 4.96, HBA 6, HBD 4, PSA 135.32, QED 0.18
Compound (SMILES): COC(=O)CCCN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: DCMAFNXBSDZERX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 553.71, ALogP 5.05, HBA 7, HBD 3, PSA 124.32, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(Cc2ccccc2)o1
InChIKey: OBLRWINITGCEKS-WUFINQPMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 599.73, ALogP 5.85, HBA 5, HBD 4, PSA 140.56, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(-c2ccccc2)s1
InChIKey: KMLVRJBGQLOTRQ-RRPNLBNLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 601.77, ALogP 6.39, HBA 5, HBD 4, PSA 127.42, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(-c2ccccc2)[nH]1
InChIKey: QXJQIGTZUQHZDG-SXOMAYOGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 584.72, ALogP 5.66, HBA 4, HBD 5, PSA 143.21, QED 0.16
Compound (SMILES): CCn1nc(Cc2ccc(OC(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: LDTUIPCDYVXKIB-AUFCLJJTSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 618.84, ALogP 6.81, HBA 6, HBD 1, PSA 70.83, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: OYTNIRQQOVWLED-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 618.84, ALogP 6.81, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CC(=O)c1ccc(SCCCc2c[nH]cn2)cc1
InChIKey: OANZRCLGNSCCAZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 260.36, ALogP 3.34, HBA 3, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cccnc1
InChIKey: NNXCMHJFFYTMCA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 661.7, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: PIWOCJNYDKRQRS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 661.7, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccc1
InChIKey: CKAWNKDSMUUPOR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 660.71, ALogP 4.25, HBA 12, HBD 2, PSA 163.33, QED 0.22
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)c(C)c1
InChIKey: VLRIHSDMWMZOTD-UKTHLTGXSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 387.44, ALogP 5.02, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccccc2C)cc1
InChIKey: SSNBGTCLBPVUQV-NTEUORMPSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 387.44, ALogP 5.02, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCS)Cc2ccccc2)cc1
InChIKey: KMLHPTCEMLILLL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 336.48, ALogP 3.4, HBA 4, HBD 1, PSA 43.37, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(NCCCNc2ncc(C(=O)OCC)c(O)n2)nc1O
InChIKey: YJJPGRNCMKXWFF-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 1
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.4, ALogP 0.95, HBA 12, HBD 4, PSA 168.68, QED 0.33