lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIKey: ALUHGPANWKZMAA-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 332.38, ALogP 1.31, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: YJKSIUVAMOZWEF-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 424.48, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: JQIGGADUNOGQQW-FMPXUHTOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.5, ALogP 0.08, HBA 6, HBD 5, PSA 157.84, QED 0.32
Compound (SMILES): C=CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: OEPBAOFLMFOFDM-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 478.51, ALogP 2.03, HBA 8, HBD 5, PSA 184.76, QED 0.26
Compound (SMILES): CCC(O)(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: WZAOXRLRCQESBE-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.45, ALogP 2.95, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): CC(O)(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: INVDAXJKYDQCMS-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.42, ALogP 2.56, HBA 5, HBD 1, PSA 52.49, QED 0.86
Compound (SMILES): CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: DWGAKCJFXFNMID-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 6.2, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: DHXMAFQQCCOWGL-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 456.5, ALogP 3.03, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NO
InChIKey: ICZVHRMXNBNXEY-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 480.72, ALogP 5.73, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)Cc3ccccc3)C2=O)C1O
InChIKey: BKVLBBMLAVIGDR-ASPXRTSYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: compound was tested in vitro for inhibition of serine protease Trypsin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 429.52, ALogP -0.08, HBA 5, HBD 5, PSA 148.61, QED 0.3
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1
InChIKey: KGEKBYNTOIYJHE-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 346.41, ALogP 1.45, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: RDHFQPOQGDBVBN-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 382.44, ALogP 2.46, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): N#Cc1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)cc2)cc1
InChIKey: WVDBZKCLVKPIHE-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 462.48, ALogP 3.12, HBA 6, HBD 1, PSA 124.77, QED 0.56
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: GIKKFOVDJPQBSW-ZHACJKMWSA-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 371.41, ALogP 2.07, HBA 4, HBD 1, PSA 91.75, QED 0.81
Compound (SMILES): CCCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FPIHUZAABXEZHI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.5, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: LUJGLEQFDNFEOE-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 363.5, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: KXKMUXRHSOBPJF-VIHIWDAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: compound was tested in vitro for inhibition of serine protease thrombin(FIIa).
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 465.58, ALogP -0.32, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)N[C@H]1CCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: HCCOVNMWPQQJTR-WJEHIRDRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.56, ALogP -0.72, HBA 6, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)cccc12
InChIKey: RNMKXQYTQJNJRJ-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 425.51, ALogP 2.53, HBA 5, HBD 2, PSA 89.95, QED 0.5
Compound (SMILES): Nc1nc(=O)c2cc(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2[nH]1
InChIKey: ODCVTOPBKJUPAR-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.48, ALogP 1.85, HBA 7, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)CCc3ccccc3)C2=O)C1O
InChIKey: KSPYJLUHOLRXAV-NRGCRIOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.6, ALogP -0.28, HBA 6, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): COc1ccc(OC)c(N(C)c2ccc3nc(N)nc(N)c3n2)c1
InChIKey: IAJBBAZZECRIII-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 326.36, ALogP 1.97, HBA 8, HBD 2, PSA 112.41, QED 0.75
Compound (SMILES): OC(CCCN1CCN(c2ncccn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IIMKXNWBKIJTAL-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.5, ALogP 3.59, HBA 5, HBD 1, PSA 52.49, QED 0.63
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: JXHRRVFVLWWLCI-NRGCRIOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: compound was tested in vitro for inhibition of serine protease thrombin(FIIa).
Measurement: Ki  0.54 nM (pChEMBL 9.267999649047852)
Descriptors: MW 479.6, ALogP 0.07, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ZRFBRXIIMGWDFH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.46, ALogP 1.6, HBA 8, HBD 5, PSA 178.97, QED 0.32
Compound (SMILES): N#CC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: PLLXGFQSUXATSU-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.41, ALogP 2.96, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCCCC1
InChIKey: UVCYUMJOUAVORG-NQDKFOQASA-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 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.66, ALogP 4.93, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCCC1
InChIKey: BTMCPHTWKPVWOY-BHDXLSQSSA-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 = 3829 nM (pChEMBL 5.420000076293945)
Descriptors: MW 478.64, ALogP 4.54, HBA 4, HBD 3, PSA 86.46, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O
InChIKey: DNTXCPMOMVOUSI-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 699.82, ALogP -0.24, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): CC(=O)N(CC(=O)N(CC(=O)N(CCCCN=C(N)N)CC(=O)N(CC(N)=O)Cc1cccc2ccccc12)Cc1ccccc1)Cc1ccccc1
InChIKey: DCYJMYPHKDVHFV-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 720.88, ALogP 2.61, HBA 6, HBD 3, PSA 188.73, QED 0.08
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCC1
InChIKey: VRHPIAZLQAIPJW-LBTCEWOCSA-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 = 10804 nM (pChEMBL 4.96999979019165)
Descriptors: MW 464.61, ALogP 4.15, HBA 4, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
InChIKey: VBUUALSHELCWMH-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 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: QAJDBICYDICFCM-GVHKZQBISA-K
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by G-quadruplex mechanism
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C(=N)N)C1O
InChIKey: FBHFAKDPYSBTTM-XPKGASNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 509.65, ALogP 0.82, HBA 7, HBD 5, PSA 174.91, QED 0.15
Compound (SMILES): OC(CCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: GJHQJZCASPURFX-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.37, ALogP 2, HBA 5, HBD 1, PSA 52.49, QED 0.91
Compound (SMILES): Nc1nc(O)c2cc(COc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: MNMMLPGKBNWPGY-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.41, ALogP 1.54, HBA 8, HBD 5, PSA 184.96, QED 0.33
Compound (SMILES): OC(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: ZTPBJWUQRZTCOT-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 330.41, ALogP 2.25, HBA 5, HBD 1, PSA 52.49, QED 0.88
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: YXXPZIJDDIJKDH-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 428.49, ALogP 2.58, HBA 6, HBD 1, PSA 104.64, QED 0.63
Compound (SMILES): CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)cc2)cc1
InChIKey: XIMLFZSNGXTRSL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 480.54, ALogP 3.31, HBA 6, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC1CCCN(C(=N)N)C1
InChIKey: HLEXEFPWIXSUIV-WDHNVLQZSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 550.7, ALogP 0.92, HBA 7, HBD 4, PSA 174.99, QED 0.11
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CCN(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: VCKAFJQJFFMCQM-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 378.52, ALogP 5.35, HBA 4, HBD 1, PSA 33.73, QED 0.78
Compound (SMILES): COc1nc(N2CCN(CCCC(O)c3ccc(F)cc3)CC2)ncc1F
InChIKey: LTCULVKPMWAHBA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.42, ALogP 2.4, HBA 6, HBD 1, PSA 61.72, QED 0.8
Compound (SMILES): CSc1nc(N2CCN(CCCC(O)c3ccc(F)cc3)CC2)ncc1F
InChIKey: UOPZCHLWGQQVGX-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.49, ALogP 3.11, HBA 6, HBD 1, PSA 52.49, QED 0.58
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-n2nccn2)cc1
InChIKey: LKFQHLGPHTXZAW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.43, ALogP 1.04, HBA 7, HBD 1, PSA 122.46, QED 0.62
Compound (SMILES): O=C(O)C(=O)C1Cc2ccc(O)cc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LKNQKZXVRWZYQR-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 471.92, ALogP 3.48, HBA 5, HBD 2, PSA 111.98, QED 0.55
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: DOLJQSYCTYZCTL-ZHACJKMWSA-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 447.51, ALogP 3.63, HBA 4, HBD 1, PSA 91.75, QED 0.46
Compound (SMILES): Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C(C(=O)NO)C2
InChIKey: BYJSIHNQXBCYBX-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 441.48, ALogP 2.7, HBA 5, HBD 3, PSA 112.73, QED 0.33
Compound (SMILES): O=C(O)C(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: CVMQTPIUJOGYIP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.92, ALogP 3.68, HBA 6, HBD 1, PSA 134.89, QED 0.31
Compound (SMILES): OC(CCCN1CCN(c2ncc(Br)cn2)CC1)c1ccc(F)cc1
InChIKey: UASRUXDOOPQISL-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.3, ALogP 3.01, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3cccc4ccccc34)C2=O)[C@@H]1O
InChIKey: SWQSIILIBYINLN-PSJRLOAUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.61, ALogP 0.69, HBA 6, HBD 5, PSA 165.68, QED 0.28
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: KXKMUXRHSOBPJF-DHADLLTHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.58, ALogP -0.32, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): N=C(N)C1CCCC(NC(=O)CN2CC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: BESVJPPKTOOXIB-HVEGKCCWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: compound was tested in vitro for inhibition of Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.55, ALogP -0.71, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): O=C(CCCN1CCN(c2ncc(Br)cn2)CC1)c1ccc(F)cc1
InChIKey: SSIBROUSXPGCKR-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 407.29, ALogP 3.16, HBA 5, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): COc1ccc(Nc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: SNFMILKBOCJOJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.33, ALogP 1.95, HBA 8, HBD 3, PSA 121.2, QED 0.67
Compound (SMILES): COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: NEYWXHQYBGGVGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 326.36, ALogP 1.97, HBA 8, HBD 2, PSA 112.41, QED 0.75
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: PSSLUZRUBJMOPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3CC2C(=O)C(=O)O)cc1
InChIKey: SDOLDYMSRUFDDY-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 390.42, ALogP 1.05, HBA 6, HBD 2, PSA 127, QED 0.58
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: HXTKAAOSFRMCEF-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 448.5, ALogP 2.85, HBA 5, HBD 3, PSA 115.39, QED 0.33
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HYNBRLICGGQMNU-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 400.38, ALogP 2.33, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)CCO
InChIKey: DZOXWGMUPHVUCW-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor (expt 1)
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 361.57, ALogP 5.58, HBA 2, HBD 1, PSA 40.54, QED 0.29
Compound (SMILES): COc1ccccc1Nc1ccc2nc(N)nc(N)c2n1
InChIKey: NYQPOZAOUVSDPK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): O=C(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: SFCGNFIBDYIEJN-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.38, ALogP 2.54, HBA 5, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): CSc1nc(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)ncc1F
InChIKey: TVZQYADMEATGII-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.48, ALogP 3.26, HBA 6, HBD 0, PSA 49.33, QED 0.41
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccccc3)oc(=O)c12
InChIKey: NGUKYYAQEMGNEX-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 368.41, ALogP 3.17, HBA 6, HBD 1, PSA 89.27, QED 0.55
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccc([N+](=O)[O-])c3)oc(=O)c12
InChIKey: OPJWYTYZNZHBFS-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.41, ALogP 3.08, HBA 8, HBD 1, PSA 132.41, QED 0.28
Compound (SMILES): COc1cc(CCCNc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: LOARZBOONBWPPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 417.9, ALogP 3.52, HBA 8, HBD 3, PSA 117.54, QED 0.48
Compound (SMILES): COc1cc(CCNc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: XOXPFVFHSLDXFI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 403.87, ALogP 3.13, HBA 8, HBD 3, PSA 117.54, QED 0.55
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: FKYBIYIHNUMLLQ-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 394.43, ALogP 3.09, HBA 6, HBD 6, PSA 122.05, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HMPCDKMNIXCKFR-LVEBTZEWSA-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 656.66, ALogP -6.35, HBA 10, HBD 14, PSA 373, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HMPCDKMNIXCKFR-CRWXNKLISA-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 656.66, ALogP -6.35, HBA 10, HBD 14, PSA 373, QED 0.05
Compound (SMILES): COc1ccc(Sc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: CWOCTKXQFPYUJK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 329.39, ALogP 2.36, HBA 8, HBD 2, PSA 109.17, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: ZEWBCNIXCRTRSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.36, ALogP 1.03, HBA 8, HBD 2, PSA 134.08, QED 0.73
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccsc3)N2C1=O
InChIKey: ONHWNHRHBYIPEI-IEBWSBKVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.49, ALogP 4.31, HBA 3, HBD 1, PSA 56.41, QED 0.69
Compound (SMILES): CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)cc2)cc1
InChIKey: JXSWSZIEDSTKDW-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 467.55, ALogP 3.17, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: QQMFNDVDKBSOEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 348.4, ALogP 3.64, HBA 4, HBD 4, PSA 81.59, QED 0.51
Compound (SMILES): O=C(NC1CCc2ccccc2C1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: SYCMXLYZSYMXJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.47, ALogP 3.7, HBA 5, HBD 5, PSA 101.82, QED 0.42
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccoc3)N2C1=O
InChIKey: YQMWCSCLGHQZHK-IEBWSBKVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.42, ALogP 3.84, HBA 3, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccnc3)N2C1=O
InChIKey: VCUNYYADQMZADS-UYAOXDASSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 374.44, ALogP 3.64, HBA 3, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): COc1ccc(OC)c(CCNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: UMTWVLZTKDNCTE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 373.84, ALogP 3.12, HBA 7, HBD 3, PSA 108.31, QED 0.61
Compound (SMILES): O=CN(O)CCCCCC(=O)Nc1ccccc1
InChIKey: NCBSVBAZJGJDCJ-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.3, ALogP 2.03, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: CLKXWRSURRSEKP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.48, ALogP 3.26, HBA 6, HBD 1, PSA 117.78, QED 0.45
Compound (SMILES): Nc1ccc2c(c1)CC(C(=O)C(=O)O)N(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: CSLRMNGVKPXZNV-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 454.48, ALogP 2.84, HBA 5, HBD 2, PSA 117.77, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)CCC(=O)[O-])ccc3CC2C(=O)NO)cc1.[Na+]
InChIKey: CWDNVRNHSFACNA-UHFFFAOYSA-M
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 477.5, ALogP 1.12, HBA 7, HBD 4, PSA 162.34, QED 0.32
Compound (SMILES): CC(C(=O)N[C@H]1CCCC(C(=N)N)C1O)N1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: BIOWNVOXFGFXII-KUVDFHCCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.6, ALogP 0.07, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): COc1ccccc1S(=O)(=O)c1ccc2nc(N)nc(N)c2n1
InChIKey: AXHQKFFYWOTQEK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.36, ALogP 1.03, HBA 8, HBD 2, PSA 134.08, QED 0.73
Compound (SMILES): O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1
InChIKey: FBMZZKJWNJGIID-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 485.54, ALogP 4.38, HBA 6, HBD 3, PSA 124.52, QED 0.1
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: PEBXNNOYEDSSON-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.49, ALogP 3.73, HBA 5, HBD 1, PSA 52.49, QED 0.6
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: VYLYXKMAGOPZRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.84, ALogP 3.09, HBA 8, HBD 3, PSA 117.54, QED 0.59
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: ZQYDKYDSKVGDJP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.82, ALogP 3.08, HBA 7, HBD 3, PSA 108.31, QED 0.64
Compound (SMILES): CC(=O)N(O)CCCCCC(=O)Nc1ccccc1
InChIKey: MQVQXHJIMHPFGC-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 264.32, ALogP 2.42, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: VOQXHHVHUXNTPI-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 442.6, ALogP 6.07, HBA 5, HBD 5, PSA 101.82, QED 0.17
Compound (SMILES): O=C(NCCc1ccccn1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: HDBUXOHSMWIMJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.42, ALogP 2.78, HBA 6, HBD 5, PSA 114.71, QED 0.4
Compound (SMILES): O=C(CCCN1CCN(c2ncc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: VIKBJCYXHQEQEN-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.84, ALogP 3.05, HBA 5, HBD 0, PSA 49.33, QED 0.74
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)NC3CCCCC3)C2=O)C1O
InChIKey: IMDBNXVGVFXYFG-LPMVOBIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 472.61, ALogP -0.68, HBA 6, HBD 6, PSA 177.71, QED 0.2
Compound (SMILES): O=CN(O)CCCCCC(C(=O)Nc1cnc2ccccc2c1)C(=O)Nc1cnc2ccccc2c1
InChIKey: LVVLIGYGORJCSS-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.54, ALogP 4.38, HBA 6, HBD 3, PSA 124.52, QED 0.1
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: QZGLUUHBLOQISE-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 449.48, ALogP 2.69, HBA 5, HBD 1, PSA 108.82, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: OGPZZSRTWGPAJE-JMDAGXMHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: compound was tested in vitro for inhibition of serine protease thrombin(FIIa).
Measurement: Ki  0.85 nM (pChEMBL 9.071000099182129)
Descriptors: MW 537.64, ALogP -0.14, HBA 8, HBD 5, PSA 191.98, QED 0.16
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: PZNZBFBEAZCEQK-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 437.47, ALogP 3.25, HBA 5, HBD 1, PSA 100.98, QED 0.59
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(-c2ccccn2)s1
InChIKey: OGWVESDVKZYNCK-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 429.52, ALogP 2.57, HBA 6, HBD 2, PSA 99.6, QED 0.48
Compound (SMILES): COc1ccc(OC)c(CCCNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: BHQLCMTYNAYTKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 387.87, ALogP 3.51, HBA 7, HBD 3, PSA 108.31, QED 0.53
Compound (SMILES): COC(=O)N(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: WDOXVLBJRUDHQY-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 294.35, ALogP 3.03, HBA 4, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NWPOOMNWBCXQHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.46, ALogP 3.78, HBA 5, HBD 5, PSA 101.82, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)F)c(Cl)c1Cl
InChIKey: WKHGQOIUXCXZFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 452.24, ALogP 0.55, HBA 6, HBD 3, PSA 166.49, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(Br)c1
InChIKey: MBOJZBMZBFEPNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 383.17, ALogP 1.36, HBA 4, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIKey: WEYCCIGSMAIAHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.5, ALogP 2.63, HBA 6, HBD 3, PSA 152.5, QED 0.23
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: WUKDUCCXRVBEIK-ZVHZXABRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 579.53, ALogP 0.91, HBA 9, HBD 2, PSA 170.65, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)C(F)(F)F)n2)cc1
InChIKey: RCROFBCWZBXRHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.36, ALogP 1.13, HBA 7, HBD 3, PSA 144.14, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)s1
InChIKey: QKRCKJHTQMYVMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.45, ALogP 0.25, HBA 9, HBD 3, PSA 178.28, QED 0.54
Compound (SMILES): CN1CCC(CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIKey: SAWAJOAVUYQBDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 317.35, ALogP 1.92, HBA 5, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: QWDWLGHFTINULB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.44, ALogP 3.49, HBA 5, HBD 0, PSA 83.76, QED 0.43
Compound (SMILES): O=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2[nH]1
InChIKey: SBGDHLCIQZJORP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 426.45, ALogP 3.9, HBA 3, HBD 3, PSA 86.35, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: PTYYNQHOHSWREY-ROUUACIJSA-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 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 480.59, ALogP -0.57, HBA 6, HBD 5, PSA 174.55, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: WZYFZDIYCCGIQM-IRXDYDNUSA-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 466.56, ALogP -0.96, HBA 6, HBD 5, PSA 174.55, QED 0.11
Compound (SMILES): NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: YTEBHKVWLVDMRI-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 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 347.41, ALogP 2.36, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIKey: NYLUFESLZZLPHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 338.72, ALogP 1.25, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)F)cc1
InChIKey: ULCNVVRKYDOLCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 332.33, ALogP 0.32, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIKey: CHIZKUVUWKAMQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 318.3, ALogP 0.27, HBA 4, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: XMOVBRJIOBDWGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.41, ALogP 0.19, HBA 8, HBD 3, PSA 161.21, QED 0.22
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FVMJBLJQHQYJPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 424.35, ALogP 0.11, HBA 7, HBD 1, PSA 124.48, QED 0.43
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: XAKMSPVIRTZZPT-CAOOACKPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.48, ALogP -0.32, HBA 9, HBD 2, PSA 170.65, QED 0.59
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)C(F)(F)F)s1
InChIKey: DKDNNTGJSLIDOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.36, ALogP -1.05, HBA 8, HBD 3, PSA 161.21, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IANWDUVTOGACQH-IHDAWQKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1414.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GBEPGDRWIFOIFS-ZALYVOCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1406.66