lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: OKQVQYKHHUXADN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.47, ALogP 4.54, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C(C)C)c3n2)cc1
InChIKey: IDCOTQWQVPRTNK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.53, ALogP 4.65, HBA 8, HBD 2, PSA 86.12, QED 0.4
Compound (SMILES): COc1cc2occc2c2oc(=O)ccc12
InChIKey: AJSPSRWWZBBIOR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): COC(=O)c1csc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)c1OC
InChIKey: QESMDPOTHYLJHG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.47, ALogP 1.16, HBA 8, HBD 2, PSA 122.24, QED 0.42
Compound (SMILES): COc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)c2)cc1
InChIKey: IGJDRNDPWLIBBQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.53, ALogP 2.93, HBA 7, HBD 3, PSA 134.27, QED 0.35
Compound (SMILES): COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: GXJOAUPEPJOTFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.87, ALogP 3.11, HBA 8, HBD 2, PSA 108.75, QED 0.65
Compound (SMILES): O=CN(O)CCCCCNC(=O)c1ccccc1
InChIKey: XZVIJIAWKVHBTR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 250.3, ALogP 1.43, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-HMYZUHDZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): C/C=C/C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UPXAYCYCDXAKMG-SOFGYWHQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: BBURPEOWPXBPIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 376.46, ALogP 4.07, HBA 4, HBD 4, PSA 81.59, QED 0.35
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: OREZHIFSFUGLPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.43, ALogP 3.68, HBA 4, HBD 4, PSA 81.59, QED 0.48
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1ccc2ccccc2c1
InChIKey: JIACGEDCCCGABH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.41, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=CN(O)CCCCCNC(=O)CCc1ccccc1
InChIKey: VLVWOOARVSTVJJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 278.35, ALogP 1.75, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=C(O)c1cc(C(=CCC23CC4CC(CC(C4)C2)C3)c2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O
InChIKey: VXKCSFZYNLXYBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV -1 protease
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 517.41, ALogP 6.84, HBA 4, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: GWHOLYNFWRVFLD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.5, ALogP 4.88, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O
InChIKey: CMJNCJLLBQHMPJ-CTNGQTDRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.46, ALogP 4.25, HBA 2, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(c2)CN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C3)cc1
InChIKey: BXZZUNDHINECCH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 548.6, ALogP 2.09, HBA 9, HBD 2, PSA 148.54, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(O)ccc3CC2C(=O)NO)cc1
InChIKey: LTRQYQYXWUQKJZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.41, ALogP 1.02, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1cccc2ccccc12
InChIKey: WHPUZVCVKWWYDW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 328.41, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(NCc2cc(O)ccc2O)c1
InChIKey: XNBFGZOMMRVZHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 3.68, HBA 4, HBD 4, PSA 81.59, QED 0.48
Compound (SMILES): C[n+]1cccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4nc2C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: YQDLGZINETVNLP-GVHKZQBISA-J
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by G-quadruplex mechanism
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1
InChIKey: MYZZCJKXPLJTGX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.46, ALogP 2.02, HBA 7, HBD 2, PSA 112.74, QED 0.51
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCC(C)(N3CCN([C@@H](C)c4ccc(C(F)(F)F)cc4)[C@@H](C)C3)CC2)c(C)n1
InChIKey: UMOFYSFQZJYWNT-RXVVDRJESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 517.64, ALogP 5.18, HBA 5, HBD 0, PSA 52.57, QED 0.56
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc(Br)c2)C1
InChIKey: AZJLNNJMUCJPAO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: relative affinity against serotonin transporter using RTI-55 as radioligand
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 386.36, ALogP 5.67, HBA 2, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-IFMALSPDSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2 (phosphodiesterase 2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(CCc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JFZUBUPLMKFLQR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.65, ALogP 5.4, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): N=C(N)c1cccc(CCC(/C=C/c2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: BMXLIXIFYFUVHD-XSFVSMFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 459.59, ALogP 6.08, HBA 2, HBD 3, PSA 78.97, QED 0.21
Compound (SMILES): CC(=O)N(CCc1c[nH]cn1)CC(=O)N(CC(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)Cc1ccccc1
InChIKey: LKZLTUVQBBWFAN-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity evaluated at melanocortin 5 receptor (MC5R) of mouse HEK293 cells
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 713.84, ALogP 0.36, HBA 7, HBD 5, PSA 233.2, QED 0.05
Compound (SMILES): Nc1nc(SCc2ccccc2)c2[nH]cnc2n1
InChIKey: JQMGATKUPCKDEG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 2062.6 nM (pChEMBL 5.690000057220459)
Descriptors: MW 257.32, ALogP 2.23, HBA 5, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N23)cc1
InChIKey: PUNODUJDNCINSB-ISKFKSNPSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2 (phosphodiesterase 2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.79, HBA 3, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: KUOUHUKIBBTXEV-PXNSSMCTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 571.61, ALogP 5.89, HBA 5, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1CCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: JIGSXDRQEJZDLK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.51, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C)O2)C(C)=CC(C)(C)N3
InChIKey: MAFYDXRQMZHRCV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.42, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: KRKOLCVTGDIAEB-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined in vitro
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 510.66, ALogP 4.23, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(=O)N(CCc1c[nH]cn1)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)Cc1ccccc1
InChIKey: YYBOUVZNKIGKBH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity evaluated at melanocortin 4 receptor (MC4R) of mouse HEK293 cells
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 685.83, ALogP 1.43, HBA 7, HBD 4, PSA 194.82, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OJCGTUCBGQEMMX-AWCRTANDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity evaluated at melanocortin 3 receptor (MC3R) of mouse HEK293 cells
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 685.79, ALogP -0.63, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): CC(=O)N(CCc1c[nH]cn1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LQSYLOZZPPJYIZ-DTXPUJKBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity evaluated at melanocortin 4 receptor (MC4R) of mouse HEK293 cells
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 699.82, ALogP -0.24, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): COc1nc(C)c(C(=O)N2CCC(C)(N3CCN([C@@H](C)c4ccc(C(F)(F)F)cc4)[C@@H](C)C3)CC2)c(C)n1
InChIKey: BUZVRSCZMYHLGQ-RXVVDRJESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.64, ALogP 4.88, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(Cc1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: UHLOSEYQXUHVEQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.52, ALogP 6.65, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: LONLTTQFSBAAKV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.47, ALogP 6.06, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCc1cccc(-c2ccc(C(=O)NC(/C=C/c3ccccc3)C(Cc3cccc(C(=N)N)c3)C(=O)OC)cc2)c1
InChIKey: HMWXVRNYPUAKEU-HMMYKYKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 545.68, ALogP 6.04, HBA 4, HBD 3, PSA 105.27, QED 0.12
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: WVJHDQDLYDFIKS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.46, ALogP 3.21, HBA 5, HBD 2, PSA 99.85, QED 0.39
Compound (SMILES): Cc1nc(N)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: MPGURQFCCSFBHA-PXNSSMCTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.63, ALogP 4.46, HBA 6, HBD 1, PSA 78.59, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: VIFBLAKPQHTSPL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.54, ALogP 6.98, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CXCNKUDUMXKAFZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.45, ALogP 5.81, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccccn1)C(C)(C)C)CC2
InChIKey: SWNBSXQBPQACGE-OAQYLSRUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.52, ALogP 3.19, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): N=C(N)c1cccc(CC(C(=O)O)C(/C=C/c2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: BMFFYWXKKIEIIA-XMHGGMMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 503.6, ALogP 5.39, HBA 3, HBD 4, PSA 116.27, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)CC2
InChIKey: MPRLBEIUDYJANI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.53, ALogP 3.63, HBA 4, HBD 1, PSA 67.87, QED 0.6
Compound (SMILES): CCOC(=O)Nc1cccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)c1
InChIKey: HPJZLIJTRCEDRH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.46, ALogP 1.88, HBA 6, HBD 3, PSA 125.04, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)CC2
InChIKey: MPRLBEIUDYJANI-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 444.53, ALogP 3.63, HBA 4, HBD 1, PSA 67.87, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIKey: HDLDKTIFZITSKM-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.42, ALogP 4.94, HBA 4, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)CNC1CCCCC1
InChIKey: KFLBEAYTFPCXQP-ALNAVXNJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 3334 nM (pChEMBL 5.480000019073486)
Descriptors: MW 491.68, ALogP 5.51, HBA 4, HBD 3, PSA 83.22, QED 0.45
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1
InChIKey: HPVKAZTUQJRACO-NTHJKTIXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 477.65, ALogP 5.47, HBA 3, HBD 3, PSA 83.22, QED 0.52
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: KBKMKYDYLPDZRC-AUIJHKDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 529.68, ALogP 4.74, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): CC(=O)OCC(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LSDCEJWALDHZKK-HMMYKYKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 531.66, ALogP 5.87, HBA 4, HBD 3, PSA 105.27, QED 0.13
Compound (SMILES): COCC(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZWTFULMWPLLWNJ-HMMYKYKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 503.65, ALogP 5.95, HBA 3, HBD 3, PSA 88.2, QED 0.17
Compound (SMILES): O=C(NCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: QPNICESGZANARJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 3.35, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)cc1
InChIKey: KRPBQBYIGIZESO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.45, ALogP 3.4, HBA 6, HBD 5, PSA 111.05, QED 0.37
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C1=O
InChIKey: YJSCMXUGMNUEOB-CTNGQTDRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.9, ALogP 4.9, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QXQAFIAKTXDYFI-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 337.38, ALogP 2.16, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MVVPIAAVGAWJNQ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.64, ALogP 6.9, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CC2CCC(CC2)C1
InChIKey: ZMGXXGNXVGFYCI-RJYFKFMUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 518.7, ALogP 5.17, HBA 4, HBD 3, PSA 86.46, QED 0.49
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccc(Br)cc1)C(C)(C)C)CC2
InChIKey: UHAYOUSNUNIKHN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.41, ALogP 5.26, HBA 3, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3OC)N2C1=O
InChIKey: WXPNFNGBKKWDPD-KNQAVFIVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C#N)cc3)N2C1=O
InChIKey: APRRYVXAPDLUIH-IRLDBZIGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.47, ALogP 4.12, HBA 3, HBD 1, PSA 80.2, QED 0.67
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C#N)cc3)N2C1=O
InChIKey: APRRYVXAPDLUIH-IFMALSPDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.47, ALogP 4.12, HBA 3, HBD 1, PSA 80.2, QED 0.67
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: NNTUPYXNLBHBNY-RPBOFIJWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 485.54, ALogP 3.26, HBA 5, HBD 3, PSA 128.52, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1)OCc1ccccc1
InChIKey: IKSAVMPIZWWMKE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.53, ALogP 3.06, HBA 6, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc3CC2C(=O)NO)cc1
InChIKey: PNICWAPKRSLYIU-ZDGMYTEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 548.62, ALogP 2.17, HBA 8, HBD 4, PSA 163.37, QED 0.3
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccccc2)C1
InChIKey: QSIVEZLJXIOJFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: relative affinity against serotonin transporter using RTI-55 as radioligand
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.46, ALogP 4.91, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCc1ccccc1)CC2
InChIKey: STHPPVLUJOUSBI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.22, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H]1CCCCC[C@H]1O
InChIKey: KIXBAMWWWCWCCH-JASZKICVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 507.68, ALogP 4.83, HBA 4, HBD 4, PSA 103.45, QED 0.42
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of GPIIb/IIIa binding in activated human platelets
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O
InChIKey: OOXINTWWKKLTIQ-TZIWHRDSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.9, ALogP 4.9, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2cccc(C)c2)cc1
InChIKey: JVEIHEXJFKDWES-XMHGGMMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 531.66, ALogP 5.79, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2C)cc1
InChIKey: FMTGTQYIPPNOGJ-HMMYKYKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 531.66, ALogP 5.79, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UUABPOTWOAIFHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: relative affinity against serotonin transporter using RTI-55 as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.35, ALogP 6.22, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)c1ccccc1)CC2
InChIKey: DRSDLTFJRNRLDX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.51, ALogP 4.62, HBA 3, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc12
InChIKey: UMSGFRIPAMHGFC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in human neutrophils PMN assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.98, ALogP 7.23, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): COc1cc(Nc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: ZGISSIGZMRAJDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.64
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-IRLDBZIGSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2 (phosphodiesterase 2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3CC2C(=O)NO)cc1
InChIKey: ROVRDWIOAVCKAV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.42, ALogP 0.9, HBA 6, HBD 3, PSA 121.96, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3CC2C(=O)NO)cc1
InChIKey: MKTUSESWUSYVIL-RSXQAXDFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.5, ALogP 0.6, HBA 7, HBD 4, PSA 151.06, QED 0.37
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1
InChIKey: YOFBHXUFTFPQDW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.2, ALogP 2.89, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)s2)n1
InChIKey: WYWULSIANADMTA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.58, ALogP 2.55, HBA 8, HBD 2, PSA 112.49, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(O)ccc3CC2C(=O)C(=O)O)cc1
InChIKey: AGYRDWGTLLSXLW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.4, ALogP 1.17, HBA 6, HBD 2, PSA 121.21, QED 0.73
Compound (SMILES): O=C(O)C(=O)C1Cc2cc([N+](=O)[O-])ccc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: YNCNUFDRUOIACX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.46, ALogP 3.17, HBA 6, HBD 1, PSA 134.89, QED 0.32
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ICMSWQUELAGTTR-FHWLQOOXSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate trypsin
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 510.64, ALogP -0.02, HBA 7, HBD 4, PSA 186.28, QED 0.07
Compound (SMILES): O=C(O)C(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: ZKKQCCSHBYRQHR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.46, ALogP 3.17, HBA 6, HBD 1, PSA 134.89, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3CC2C(=O)C(=O)O)cc1
InChIKey: BMKJAROLBFYRMM-RSXQAXDFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.5, ALogP 0.75, HBA 7, HBD 3, PSA 156.1, QED 0.51
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: UOAOZROEXYBQHF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.49, ALogP 3.17, HBA 5, HBD 1, PSA 100.98, QED 0.53
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RNWNGVUCFRPGIO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.48, ALogP 2.97, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): CC(=O)N(O)CCCCCCCC(=O)Nc1ccccc1
InChIKey: ILFMFUQWXVIZQE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.2, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1ccccc1
InChIKey: HZEFDTBJXHGSJM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 278.35, ALogP 2.81, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=CN(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: OCMHMVHZCJWLBS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.32, ALogP 2.42, HBA 3, HBD 2, PSA 69.64, QED 0.31
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIKey: BAAHKTZFKMCWLC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 2.2, HBA 7, HBD 2, PSA 120.85, QED 0.43
Compound (SMILES): C[C@H]1CN(C2(C)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIKey: CAZKDDQXONGRTE-ROUUACIJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 543.46, ALogP 6.17, HBA 4, HBD 0, PSA 39.68, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)Cc4ccccc4)ccc3CC2C(=O)NO)cc1
InChIKey: UKBWLBZDMUKXSY-MBMZGMDYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 666.75, ALogP 2.71, HBA 9, HBD 4, PSA 180.44, QED 0.14
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)cc2)cc1
InChIKey: FDELEKDMYZLVHP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.54, ALogP 3.19, HBA 5, HBD 1, PSA 94.99, QED 0.56
Compound (SMILES): O=CN(O)CCCCCNC(=O)c1ccc2ccccc2c1
InChIKey: XJJOWJIZRQKXPU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.36, ALogP 2.59, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: RAWKSIKXMYXSHO-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L (cat L) expressed in baculovirus
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.48, ALogP 3.19, HBA 3, HBD 2, PSA 81.99, QED 0.57
Compound (SMILES): CCOC(=O)Oc1ccc2c(c1)CN(S(=O)(=O)c1ccc(OC)cc1)C(C(=O)NO)C2
InChIKey: VZEDRBAGPXKVHL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.47, ALogP 1.85, HBA 8, HBD 2, PSA 131.47, QED 0.3
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: PVTAZXXDKDMCRE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 3.36, HBA 5, HBD 1, PSA 104.89, QED 0.49
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: BLDIAFCHXVRHEP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.46, ALogP 1.88, HBA 6, HBD 3, PSA 125.04, QED 0.5
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1
InChIKey: ZQJORJBIVFLYIE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.44, ALogP 1.49, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C
InChIKey: WBDNTJSRHDSPSR-KPKJPENVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): OC(CCCN1CCN(c2ncc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: RZBSYNVZZGXXQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]-3-PPP from rat cortical sigma site
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.85, ALogP 2.9, HBA 5, HBD 1, PSA 52.49, QED 0.85
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: YJIVRSMVMSDVHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.44, ALogP 1.48, HBA 7, HBD 5, PSA 114.29, QED 0.46
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: GEPDPACRTHVSTD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.49, ALogP 2.49, HBA 5, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: MSWCSYXARJOPRA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.49, ALogP 1.14, HBA 6, HBD 2, PSA 99.18, QED 0.57
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: SZYIRUNDFQOSET-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L (cat L) expressed in baculovirus
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 321.38, ALogP 1.6, HBA 3, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: CAXAOIUOYPZXNV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.43, ALogP 1.27, HBA 5, HBD 3, PSA 115.81, QED 0.54
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)s2)n1
InChIKey: ULQUQVTVRZFECE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.57, ALogP 2.7, HBA 8, HBD 1, PSA 117.53, QED 0.33
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GSLSWNSJTMLFSO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.92, ALogP 3.63, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: QJKMIJNRNRLQSS-WEVVVXLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: NLBSRGTVALONBM-JSOSNVBQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 575.67, ALogP 4.78, HBA 5, HBD 3, PSA 128.52, QED 0.21
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FLHCHHMYNKVLLP-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction with fibrinogen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 674.67, ALogP -6.86, HBA 11, HBD 13, PSA 412.22, QED 0.03
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@@H](C=O)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: DATYERRDSFNBDN-UFYCRDLUSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate trypsin
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 506.63, ALogP -0.22, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](C=O)NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: JTGAZLYCGWWGII-AKQSQHNNSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate trypsin
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 520.66, ALogP 0.17, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(O)c2c1
InChIKey: MCVLHAPMSVRZDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.48, ALogP 1.61, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccncc1
InChIKey: FJVADCMHIAHBER-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.42, ALogP 0.89, HBA 5, HBD 2, PSA 99.6, QED 0.61